CID 513995

Chembl261952

Structural Information

Molecular Formula
C37H45N5O5S
SMILES
CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)NC(=O)C3=CN=CC=C3)CO)S(=O)(=O)C4=CC=C(C=C4)N
InChI
InChI=1S/C37H45N5O5S/c1-27(2)25-42(48(46,47)33-20-18-31(38)19-21-33)32(26-43)17-9-10-23-40-37(45)35(41-36(44)30-16-11-22-39-24-30)34(28-12-5-3-6-13-28)29-14-7-4-8-15-29/h3-8,11-16,18-22,24,27,32,34-35,43H,9-10,17,23,25-26,38H2,1-2H3,(H,40,45)(H,41,44)/t32-,35-/m0/s1
InChIKey
ATZYNQDVPDSIJF-SHUZPENHSA-N
Compound name
N-[(2S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-6-hydroxyhexyl]amino]-1-oxo-3,3-diphenylpropan-2-yl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

18
Patents

671.31415 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 672.32143 252.9
[M+Na]+ 694.30337 246.6
[M-H]- 670.30687 259.9
[M+NH4]+ 689.34797 247.4
[M+K]+ 710.27731 243.8
[M+H-H2O]+ 654.31141 240.1
[M+HCOO]- 716.31235 262.0
[M+CH3COO]- 730.32800 280.1
[M+Na-2H]- 692.28882 251.1
[M]+ 671.31360 252.9
[M]- 671.31470 252.9
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.