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

284
Patents

705.39355 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.40083 257.1
[M+Na]+ 728.38277 259.9
[M-H]- 704.38627 266.0
[M+NH4]+ 723.42737 270.7
[M+K]+ 744.35671 264.6
[M+H-H2O]+ 688.39081 257.1
[M+HCOO]- 750.39175 222.8
[M+CH3COO]- 764.40740 275.0
[M+Na-2H]- 726.36822 243.6
[M]+ 705.39300 254.6
[M]- 705.39410 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.