CID 3034751

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)CC(CC(=O)O)C(=O)O)OC(=O)CC(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-KUHXKYQKSA-N
Compound name
2-[2-[(5R,6R,7S,9S,11R,18R,19S)-19-amino-6-(3,4-dicarboxybutanoyloxy)-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

309
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

patents stripe