CID 42608361

Fumonisin c1

Structural Information

Molecular Formula
C33H57NO15
SMILES
CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H](CN)O)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/C33H57NO15/c1-4-5-8-20(3)31(49-30(43)16-22(33(46)47)14-28(40)41)26(48-29(42)15-21(32(44)45)13-27(38)39)12-19(2)11-23(35)9-6-7-10-24(36)17-25(37)18-34/h19-26,31,35-37H,4-18,34H2,1-3H3,(H,38,39)(H,40,41)(H,44,45)(H,46,47)/t19-,20+,21+,22+,23+,24+,25-,26-,31+/m0/s1
InChIKey
IPHITBYESVEIQT-OQOKJIHQSA-N
Compound name
(2R)-2-[2-[(5R,6R,7S,9S,11R,16R,18S)-19-amino-6-[(3R)-3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

707.3728 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.38008 257.7
[M+Na]+ 730.36202 259.0
[M-H]- 706.36552 266.6
[M+NH4]+ 725.40662 269.5
[M+K]+ 746.33596 263.3
[M+H-H2O]+ 690.37006 256.6
[M+HCOO]- 752.37100 222.1
[M+CH3COO]- 766.38665 273.2
[M+Na-2H]- 728.34747 243.3
[M]+ 707.37225 254.7
[M]- 707.37335 254.7
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