CID 11342869

Chembl190214

Structural Information

Molecular Formula
C35H35ClN4O6S
SMILES
CC(C)[C@@H](C(=O)C[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)NC(=O)C4=CC=CS4
InChI
InChI=1S/C35H35ClN4O6S/c1-22(2)32(39-35(44)31-14-9-17-47-31)30(41)20-25(18-23-10-5-3-6-11-23)33(42)38-29(19-24-12-7-4-8-13-24)34(43)37-28-16-15-26(40(45)46)21-27(28)36/h3-17,21-22,25,29,32H,18-20H2,1-2H3,(H,37,43)(H,38,42)(H,39,44)/t25-,29+,32+/m1/s1
InChIKey
OBVUQVUWQWHMBD-ISXOHIFFSA-N
Compound name
N-[(3S,6R)-6-benzyl-7-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-2-methyl-4,7-dioxoheptan-3-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.1966 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.20388 256.6
[M+Na]+ 697.18582 249.9
[M-H]- 673.18932 266.1
[M+NH4]+ 692.23042 254.5
[M+K]+ 713.15976 242.8
[M+H-H2O]+ 657.19386 250.8
[M+HCOO]- 719.19480 264.7
[M+CH3COO]- 733.21045 268.3
[M+Na-2H]- 695.17127 251.4
[M]+ 674.19605 257.9
[M]- 674.19715 257.9
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.