CID 49792048

Triacetylfusarinine c

Structural Information

Molecular Formula
C39H60N6O15
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)NC(=O)C)O)/C)NC(=O)C)O)/C)NC(=O)C)O
InChI
InChI=1S/C39H60N6O15/c1-25-13-19-58-37(52)31(40-28(4)46)11-8-17-44(56)35(50)23-27(3)15-21-60-39(54)33(42-30(6)48)12-9-18-45(57)36(51)24-26(2)14-20-59-38(53)32(41-29(5)47)10-7-16-43(55)34(49)22-25/h22-24,31-33,55-57H,7-21H2,1-6H3,(H,40,46)(H,41,47)(H,42,48)/b25-22-,26-24-,27-23-/t31-,32-,33-/m0/s1
InChIKey
VGXYDZCCQDSGLZ-LHBVBJHNSA-N
Compound name
N-[(3S,9Z,15S,21Z,27S,33Z)-15,27-diacetamido-7,19,31-trihydroxy-10,22,34-trimethyl-2,8,14,20,26,32-hexaoxo-1,13,25-trioxa-7,19,31-triazacyclohexatriaconta-9,21,33-trien-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

35
References

120
Patents

852.4117 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.41898 291.2
[M+Na]+ 875.40092 289.8
[M-H]- 851.40442 284.2
[M+NH4]+ 870.44552 287.8
[M+K]+ 891.37486 272.1
[M+H-H2O]+ 835.40896 261.2
[M+HCOO]- 897.40990 288.4
[M+CH3COO]- 911.42555 291.1
[M+Na-2H]- 873.38637 308.1
[M]+ 852.41115 297.5
[M]- 852.41225 297.5
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.