CID 155802156

[c141, man]hassallidin d

Structural Information

Molecular Formula
C79H121N11O33
SMILES
CCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)/C(=C/C)/NC(=O)[C@H](NC(=O)[C@@H](NC1=O)[C@H](C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O)CC4=CC=C(C=C4)O)C)O)O[C@H]5[C@H]([C@@H]([C@@H](CO5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C79H121N11O33/c1-9-11-12-13-14-15-16-17-18-19-50(120-78-66(107)67(49(98)35-117-78)123-77-58(82-40(7)95)63(104)60(101)51(33-91)121-77)62(103)75(115)88-56(37(4)94)72(112)89-57-38(5)118-76(116)48(31-42-22-26-44(97)27-23-42)86-74(114)59(39(6)119-79-65(106)64(105)61(102)52(34-92)122-79)90(8)54(100)32-81-68(108)46(28-29-53(80)99)84-69(109)45(10-2)83-70(110)47(30-41-20-24-43(96)25-21-41)85-71(111)55(36(3)93)87-73(57)113/h10,20-27,36-39,46-52,55-67,77-79,91-94,96-98,101-107H,9,11-19,28-35H2,1-8H3,(H2,80,99)(H,81,108)(H,82,95)(H,83,110)(H,84,109)(H,85,111)(H,86,114)(H,87,113)(H,88,115)(H,89,112)/b45-10-/t36-,37?,38+,39?,46+,47+,48-,49+,50?,51-,52-,55-,56?,57-,58-,59?,60-,61-,62?,63-,64+,65+,66-,67+,77+,78-,79+/m0/s1
InChIKey
KGEGUUFEUVXAID-QTPIYKRHSA-N
Compound name
3-[(2S,3S,4R,5R)-4-[(2R,3S,4S,5R,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(3S,12R,15Z,18R,21S,24S,25R)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1S)-1-hydroxyethyl]-3,18-bis[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-24-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-hydroxytetradecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1751.8129 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1752.8202 363.0
[M+Na]+ 1774.8021 359.9
[M-H]- 1750.8056 365.6
[M+NH4]+ 1769.8467 360.2
[M+K]+ 1790.7761 345.4
[M+H-H2O]+ 1734.8102 340.6
[M+HCOO]- 1796.8111 358.5
[M+CH3COO]- 1810.8268 358.5
[M+Na-2H]- 1772.7876 390.5
[M]+ 1751.8124 352.6
[M]- 1751.8134 352.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.