CID 11445106

Chembl193249

Structural Information

Molecular Formula
C32H37ClN4O6S
SMILES
CC(C)C[C@H](CC(=O)[C@H](C(C)C)NC(=O)C1=CC=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C32H37ClN4O6S/c1-19(2)15-22(17-27(38)29(20(3)4)36-32(41)28-11-8-14-44-28)30(39)35-26(16-21-9-6-5-7-10-21)31(40)34-25-13-12-23(37(42)43)18-24(25)33/h5-14,18-20,22,26,29H,15-17H2,1-4H3,(H,34,40)(H,35,39)(H,36,41)/t22-,26+,29+/m1/s1
InChIKey
HECKVONBXHOLAH-DVTKYRPYSA-N
Compound name
N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.2122 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.21948 251.7
[M+Na]+ 663.20142 245.5
[M-H]- 639.20492 258.6
[M+NH4]+ 658.24602 251.7
[M+K]+ 679.17536 239.1
[M+H-H2O]+ 623.20946 247.3
[M+HCOO]- 685.21040 258.8
[M+CH3COO]- 699.22605 264.4
[M+Na-2H]- 661.18687 244.1
[M]+ 640.21165 253.9
[M]- 640.21275 253.9
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.