CID 11308167

Chembl193193

Structural Information

Molecular Formula
C34H39ClN4O6
SMILES
CC(C)C[C@H](CC(=O)[C@H](C(C)C)NC(=O)C1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl
InChI
InChI=1S/C34H39ClN4O6/c1-21(2)17-25(19-30(40)31(22(3)4)38-32(41)24-13-9-6-10-14-24)33(42)37-29(18-23-11-7-5-8-12-23)34(43)36-28-16-15-26(39(44)45)20-27(28)35/h5-16,20-22,25,29,31H,17-19H2,1-4H3,(H,36,43)(H,37,42)(H,38,41)/t25-,29+,31+/m1/s1
InChIKey
WBAIWWHHQIJZMJ-IDTFQEBLSA-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]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

634.2558 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.26308 250.6
[M+Na]+ 657.24502 244.7
[M-H]- 633.24852 257.0
[M+NH4]+ 652.28962 248.6
[M+K]+ 673.21896 238.9
[M+H-H2O]+ 617.25306 244.7
[M+HCOO]- 679.25400 261.6
[M+CH3COO]- 693.26965 267.5
[M+Na-2H]- 655.23047 243.7
[M]+ 634.25525 251.1
[M]- 634.25635 251.1
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.