CID 11227702

Anilide inhibitor 3p

Structural Information

Molecular Formula
C34H34ClN5O6S
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)NC3=C(C=C(C=C3)[N+](=O)[O-])Cl)NC(=O)C4=CC=CS4
InChI
InChI=1S/C34H34ClN5O6S/c1-21(2)30(39-33(43)29-14-9-17-47-29)34(44)38-28(19-23-12-7-4-8-13-23)32(42)37-27(18-22-10-5-3-6-11-22)31(41)36-26-16-15-24(40(45)46)20-25(26)35/h3-17,20-21,27-28,30H,18-19H2,1-2H3,(H,36,41)(H,37,42)(H,38,44)(H,39,43)/t27-,28-,30-/m0/s1
InChIKey
NOUWGKBFWDKEIW-XEVVZDEMSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-(2-chloro-4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

675.19183 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.19911 253.4
[M+Na]+ 698.18105 246.2
[M-H]- 674.18455 263.0
[M+NH4]+ 693.22565 251.1
[M+K]+ 714.15499 239.8
[M+H-H2O]+ 658.18909 247.5
[M+HCOO]- 720.19003 262.9
[M+CH3COO]- 734.20568 269.9
[M+Na-2H]- 696.16650 250.0
[M]+ 675.19128 253.7
[M]- 675.19238 253.7
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.