CID 16074537

(z)-4-[3-[4-[[4-[[5-[(3as,4s,6ar)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]methyl]benzoyl]phenyl]-2-hydroxy-4-oxo-but-2-enoic acid

Structural Information

Molecular Formula
C31H32N6O7S
SMILES
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCC3=CN(N=N3)CC4=CC=C(C=C4)C(=O)C5=CC=CC(=C5)/C(=C/C(=O)C(=O)O)/O)NC(=O)N2
InChI
InChI=1S/C31H32N6O7S/c38-24(13-25(39)30(42)43)20-4-3-5-21(12-20)29(41)19-10-8-18(9-11-19)15-37-16-22(35-36-37)14-32-27(40)7-2-1-6-26-28-23(17-45-26)33-31(44)34-28/h3-5,8-13,16,23,26,28,38H,1-2,6-7,14-15,17H2,(H,32,40)(H,42,43)(H2,33,34,44)/b24-13-/t23-,26-,28-/m0/s1
InChIKey
FRFFFWVUBZHKRH-BDFBVNPQSA-N
Compound name
(Z)-4-[3-[4-[[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]methyl]benzoyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

632.2053 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.21258 237.2
[M+Na]+ 655.19452 235.9
[M-H]- 631.19802 240.8
[M+NH4]+ 650.23912 234.6
[M+K]+ 671.16846 231.7
[M+H-H2O]+ 615.20256 230.2
[M+HCOO]- 677.20350 238.5
[M+CH3COO]- 691.21915 256.0
[M+Na-2H]- 653.17997 226.6
[M]+ 632.20475 236.8
[M]- 632.20585 236.8
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.