CID 155802032

[man]hassallidin c

Structural Information

Molecular Formula
C78H128N12O32
SMILES
CCCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)[C@H](NC(=O)C(=CC)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)OC3C(C(C(C(O3)CO)O)O)O)CCCCN)C)O)OC4C(C(C(CO4)O)OC5C(C(C(C(O5)CO)O)O)NC(=O)C)O
InChI
InChI=1S/C78H128N12O32/c1-9-11-12-13-14-15-16-17-18-19-20-24-49(119-77-65(106)66(48(97)36-116-77)122-76-57(82-41(7)95)62(103)59(100)50(34-91)120-76)61(102)74(114)88-55(38(4)94)71(111)89-56-39(5)117-75(115)46(23-21-22-31-79)85-73(113)58(40(6)118-78-64(105)63(104)60(101)51(35-92)121-78)90(8)53(99)33-81-67(107)45(29-30-52(80)98)84-68(108)44(10-2)83-69(109)47(32-42-25-27-43(96)28-26-42)86-70(110)54(37(3)93)87-72(56)112/h10,25-28,37-40,45-51,54-66,76-78,91-94,96-97,100-106H,9,11-24,29-36,79H2,1-8H3,(H2,80,98)(H,81,107)(H,82,95)(H,83,109)(H,84,108)(H,85,113)(H,86,110)(H,87,112)(H,88,114)(H,89,111)/t37-,38?,39?,40?,45-,46?,47-,48?,49?,50?,51?,54-,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66?,76?,77?,78?/m1/s1
InChIKey
CHQQTUZEDAZDBH-KCFCHXTRSA-N
Compound name
3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-N-[1-[[(12R,18R,21R)-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-[(1R)-1-hydroxyethyl]-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-6-[1-[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-hydroxyhexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1744.8757 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1745.8830 366.9
[M+Na]+ 1767.8649 361.4
[M-H]- 1743.8684 368.0
[M+NH4]+ 1762.9095 362.9
[M+K]+ 1783.8389 348.8
[M+H-H2O]+ 1727.8730 344.4
[M+HCOO]- 1789.8739 361.0
[M+CH3COO]- 1803.8896 361.0
[M+Na-2H]- 1765.8504 395.3
[M]+ 1744.8752 351.4
[M]- 1744.8762 351.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.