CID 11262151

Anilide inhibitor 3d

Structural Information

Molecular Formula
C31H42ClN5O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])Cl)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C31H42ClN5O7/c1-18(2)15-24(35-29(40)26(19(3)4)36-30(41)44-31(5,6)7)27(38)34-25(16-20-11-9-8-10-12-20)28(39)33-23-14-13-21(37(42)43)17-22(23)32/h8-14,17-19,24-26H,15-16H2,1-7H3,(H,33,39)(H,34,38)(H,35,40)(H,36,41)/t24-,25-,26-/m0/s1
InChIKey
ONKANJYUPWHECL-GSDHBNRESA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

631.2773 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.28458 233.3
[M+Na]+ 654.26652 250.5
[M-H]- 630.27002 250.0
[M+NH4]+ 649.31112 249.3
[M+K]+ 670.24046 245.3
[M+H-H2O]+ 614.27456 228.6
[M+HCOO]- 676.27550 229.9
[M+CH3COO]- 690.29115 268.1
[M+Na-2H]- 652.25197 227.5
[M]+ 631.27675 225.2
[M]- 631.27785 225.2
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.