CID 42608364

Fumonisin c4

Structural Information

Molecular Formula
C33H57NO13
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCCCC[C@@H](CN)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/C33H57NO13/c1-4-5-13-22(3)31(47-30(41)19-24(33(44)45)17-28(38)39)26(46-29(40)18-23(32(42)43)16-27(36)37)15-21(2)12-10-8-6-7-9-11-14-25(35)20-34/h21-26,31,35H,4-20,34H2,1-3H3,(H,36,37)(H,38,39)(H,42,43)(H,44,45)/t21-,22+,23+,24+,25-,26-,31+/m0/s1
InChIKey
XRBVYXJCGATDLV-RVOPWPSLSA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,18S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-18-hydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

675.383 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.39028 252.7
[M+Na]+ 698.37222 256.5
[M-H]- 674.37572 260.0
[M+NH4]+ 693.41682 265.3
[M+K]+ 714.34616 259.6
[M+H-H2O]+ 658.38026 253.1
[M+HCOO]- 720.38120 225.0
[M+CH3COO]- 734.39685 270.4
[M+Na-2H]- 696.35767 239.4
[M]+ 675.38245 249.6
[M]- 675.38355 249.6
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.