CID 171990446

[c151, manac1]hassallidin c

Structural Information

Molecular Formula
C79H128N12O33
SMILES
CCCCCCCCCCCCC(C(C(=O)NC(C(C)O)C(=O)NC1C(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(=CC)NC(=O)C(NC(=O)C(NC1=O)C(C)O)CC2=CC=C(C=C2)O)CCC(=O)N)C)C(C)OC3C(C(C(C(O3)COC(=O)C)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/C79H128N12O33/c1-10-12-13-14-15-16-17-18-19-20-24-50(121-78-66(107)67(49(98)35-118-78)124-77-58(83-41(7)95)63(104)60(101)51(34-92)122-77)62(103)75(115)89-56(38(4)94)72(112)90-57-39(5)119-76(116)47(23-21-22-31-80)86-74(114)59(40(6)120-79-65(106)64(105)61(102)52(123-79)36-117-42(8)96)91(9)54(100)33-82-68(108)46(29-30-53(81)99)85-69(109)45(11-2)84-70(110)48(32-43-25-27-44(97)28-26-43)87-71(111)55(37(3)93)88-73(57)113/h11,25-28,37-40,46-52,55-67,77-79,92-94,97-98,101-107H,10,12-24,29-36,80H2,1-9H3,(H2,81,99)(H,82,108)(H,83,95)(H,84,110)(H,85,109)(H,86,114)(H,87,111)(H,88,113)(H,89,115)(H,90,112)
InChIKey
UZTZCVVDMYIITB-UHFFFAOYSA-N
Compound name
[6-[1-[24-[[2-[[3-[4-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-2-hydroxypentadecanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-aminobutyl)-12-(3-amino-3-oxopropyl)-15-ethylidene-21-(1-hydroxyethyl)-18-[(4-hydroxyphenyl)methyl]-7,25-dimethyl-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-6-yl]ethoxy]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1772.8707 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1773.8780 372.0
[M+Na]+ 1795.8599 365.9
[M-H]- 1771.8634 374.0
[M+NH4]+ 1790.9045 367.8
[M+K]+ 1811.8339 352.9
[M+H-H2O]+ 1755.8680 349.0
[M+HCOO]- 1817.8689 365.9
[M+CH3COO]- 1831.8846 365.7
[M+Na-2H]- 1793.8454 400.3
[M]+ 1772.8702 355.9
[M]- 1772.8712 355.9
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.