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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.