CID 42608362

Fumonisin c2

Structural Information

Molecular Formula
C33H57NO14
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H](CN)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/C33H57NO14/c1-4-5-11-21(3)31(48-30(42)17-23(33(45)46)15-28(39)40)26(47-29(41)16-22(32(43)44)14-27(37)38)13-20(2)10-8-6-7-9-12-24(35)18-25(36)19-34/h20-26,31,35-36H,4-19,34H2,1-3H3,(H,37,38)(H,39,40)(H,43,44)(H,45,46)/t20-,21+,22+,23+,24+,25-,26-,31+/m0/s1
InChIKey
QYKFBSMPFHDZBZ-SOBJHFRFSA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,16R,18S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

691.3779 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.38518 255.0
[M+Na]+ 714.36712 257.6
[M-H]- 690.37062 263.2
[M+NH4]+ 709.41172 267.3
[M+K]+ 730.34106 261.3
[M+H-H2O]+ 674.37516 254.7
[M+HCOO]- 736.37610 223.3
[M+CH3COO]- 750.39175 271.7
[M+Na-2H]- 712.35257 241.2
[M]+ 691.37735 252.0
[M]- 691.37845 252.0
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

patents stripe