CID 514023

Chembl378194

Structural Information

Molecular Formula
C38H45N5O8S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CC(=C(C=C3)O)[N+](=O)[O-])CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C38H45N5O8S/c1-26(2)24-42(52(50,51)32-19-17-30(39)18-20-32)31(25-44)15-9-10-22-40-38(47)36(41-37(46)29-16-21-34(45)33(23-29)43(48)49)35(27-11-5-3-6-12-27)28-13-7-4-8-14-28/h3-8,11-14,16-21,23,26,31,35-36,44-45H,9-10,15,22,24-25,39H2,1-2H3,(H,40,47)(H,41,46)/t31-,36-/m0/s1
InChIKey
ILRBKIMZTBAVNG-NWWLCHBLSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]-4-hydroxy-3-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

731.2989 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.30618 259.3
[M+Na]+ 754.28812 249.4
[M-H]- 730.29162 265.6
[M+NH4]+ 749.33272 250.6
[M+K]+ 770.26206 245.0
[M+H-H2O]+ 714.29616 250.6
[M+HCOO]- 776.29710 268.1
[M+CH3COO]- 790.31275 282.2
[M+Na-2H]- 752.27357 291.3
[M]+ 731.29835 309.1
[M]- 731.29945 309.1
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

patents stripe