CID 172407940

Fusarinine c (+3)

Structural Information

Molecular Formula
C33H54N6O12
SMILES
C/C/1=C/C(=O)N(CCC[C@@H](C(=O)OCC/C(=C\C(=O)N(CCC[C@@H](C(=O)OCC/C(=C\C(=O)N(CCC[C@@H](C(=O)OCC1)N)O)/C)N)O)/C)N)O
InChI
InChI=1S/C33H54N6O12/c1-22-10-16-49-31(43)25(34)8-5-14-38(47)29(41)20-24(3)12-18-51-33(45)27(36)9-6-15-39(48)30(42)21-23(2)11-17-50-32(44)26(35)7-4-13-37(46)28(40)19-22/h19-21,25-27,46-48H,4-18,34-36H2,1-3H3/b22-19-,23-21-,24-20-/t25-,26-,27-/m0/s1
InChIKey
CGMACWYGXJQZQW-KGNCQCFBSA-N
Compound name
(3S,9Z,15S,21Z,27S,33Z)-3,15,27-triamino-7,19,31-trihydroxy-10,22,34-trimethyl-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-triene-2,8,14,20,26,32-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.37994 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.38722 271.6
[M+Na]+ 749.36916 271.9
[M-H]- 725.37266 261.4
[M+NH4]+ 744.41376 268.1
[M+K]+ 765.34310 256.8
[M+H-H2O]+ 709.37720 242.7
[M+HCOO]- 771.37814 269.1
[M+CH3COO]- 785.39379 272.3
[M+Na-2H]- 747.35461 286.7
[M]+ 726.37939 275.0
[M]- 726.38049 275.0
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

No patent data available for this compound.