CID 11273640

Chembl193194

Structural Information

Molecular Formula
C32H43ClN4O7
SMILES
CC(C)C[C@H](CC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl
InChI
InChI=1S/C32H43ClN4O7/c1-19(2)15-22(17-27(38)28(20(3)4)36-31(41)44-32(5,6)7)29(39)35-26(16-21-11-9-8-10-12-21)30(40)34-25-14-13-23(37(42)43)18-24(25)33/h8-14,18-20,22,26,28H,15-17H2,1-7H3,(H,34,40)(H,35,39)(H,36,41)/t22-,26+,28+/m1/s1
InChIKey
LUXSXOXVDZUCGD-ZEZZXZOMSA-N
Compound name
tert-butyl N-[(3S,6R)-6-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]-2,8-dimethyl-4-oxononan-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.28204 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.28932 229.9
[M+Na]+ 653.27126 246.1
[M-H]- 629.27476 244.5
[M+NH4]+ 648.31586 247.0
[M+K]+ 669.24520 242.4
[M+H-H2O]+ 613.27930 226.2
[M+HCOO]- 675.28024 228.0
[M+CH3COO]- 689.29589 266.4
[M+Na-2H]- 651.25671 224.3
[M]+ 630.28149 224.3
[M]- 630.28259 224.3
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.