CID 10605443

Fumonisin fp1

Structural Information

Molecular Formula
C39H62NO16
SMILES
CCCCC(C)C(C(CC(C)CC(CCCCC(CC(C(C)[N+]1=CC=CC(=C1)O)O)O)O)OC(=O)CC(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C39H61NO16/c1-5-6-10-24(3)37(56-36(50)20-27(39(53)54)18-34(47)48)32(55-35(49)19-26(38(51)52)17-33(45)46)16-23(2)15-28(41)11-7-8-12-29(42)21-31(44)25(4)40-14-9-13-30(43)22-40/h9,13-14,22-29,31-32,37,41-42,44H,5-8,10-12,15-21H2,1-4H3,(H4-,43,45,46,47,48,51,52,53,54)/p+1
InChIKey
PUBXIIADYBXHSN-UHFFFAOYSA-O
Compound name
2-[2-[6-(3,4-dicarboxybutanoyloxy)-11,16,18-trihydroxy-19-(3-hydroxypyridin-1-ium-1-yl)-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

800.40686 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.41414 248.7
[M+Na]+ 823.39608 248.5
[M-H]- 799.39958 253.1
[M+NH4]+ 818.44068 283.0
[M+K]+ 839.37002 236.3
[M+H-H2O]+ 783.40412 229.5
[M+HCOO]- 845.40506 237.8
[M+CH3COO]- 859.42071 275.2
[M+Na-2H]- 821.38153 278.0
[M]+ 800.40631 286.3
[M]- 800.40741 286.3
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.