CID 15959317

Anilide inhibitor 4k

Structural Information

Molecular Formula
C41H45ClN6O9
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C41H45ClN6O9/c1-25(2)35(47-41(54)57-24-29-17-11-6-12-18-29)39(52)44-34(22-28-15-9-5-10-16-28)38(51)46-36(26(3)49)40(53)45-33(21-27-13-7-4-8-14-27)37(50)43-32-20-19-30(48(55)56)23-31(32)42/h4-20,23,25-26,33-36,49H,21-22,24H2,1-3H3,(H,43,50)(H,44,52)(H,45,53)(H,46,51)(H,47,54)/t26?,33-,34-,35-,36-/m0/s1
InChIKey
GVHOYMBPDIKJRB-BLIYAOACSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

800.29364 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.30092 247.7
[M+Na]+ 823.28286 252.5
[M-H]- 799.28636 256.2
[M+NH4]+ 818.32746 254.4
[M+K]+ 839.25680 245.0
[M+H-H2O]+ 783.29090 227.1
[M+HCOO]- 845.29184 255.5
[M+CH3COO]- 859.30749 294.9
[M+Na-2H]- 821.26831 293.1
[M]+ 800.29309 306.9
[M]- 800.29419 306.9
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.