CID 42608358

Fumonisin b3

Structural Information

Molecular Formula
C34H59NO14
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCCCC[C@@H]([C@H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C34H59NO14/c1-5-6-11-21(3)32(49-31(43)19-24(34(46)47)17-29(40)41)27(48-30(42)18-23(33(44)45)16-28(38)39)15-20(2)14-25(36)12-9-7-8-10-13-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1
InChIKey
CPCRJSQNWHCGOP-STOIETHLSA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,11R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

87
References

278
Patents

705.39355 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.400826 257.1
[M+Na]+ 728.382768 259.9
[M-H]- 704.386274 266.0
[M+NH4]+ 723.427373 270.7
[M+K]+ 744.356708 264.6
[M+H-H2O]+ 688.390810 257.1
[M+HCOO]- 750.391751 222.8
[M+CH3COO]- 764.407401 275.0
[M+Na-2H]- 726.368216 243.6
[M]+ 705.39300142 254.6
[M]- 705.39409858 254.6
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.