CID 481267

(2s)-n-tert-butyl-1-[3-hydroxy-4-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]butanoyl]-4-(3-pyridylmethyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C30H45N5O6S
SMILES
CC(C)CN(CC(CC(=O)N1CCN(C[C@H]1C(=O)NC(C)(C)C)CC2=CN=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C30H45N5O6S/c1-22(2)18-34(42(39,40)26-11-9-25(41-6)10-12-26)20-24(36)16-28(37)35-15-14-33(19-23-8-7-13-31-17-23)21-27(35)29(38)32-30(3,4)5/h7-13,17,22,24,27,36H,14-16,18-21H2,1-6H3,(H,32,38)/t24?,27-/m0/s1
InChIKey
WSVNIJNORUIIIF-WKDCXCOVSA-N
Compound name
(2S)-N-tert-butyl-1-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butanoyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

603.3091 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 604.31638 238.9
[M+Na]+ 626.29832 236.2
[M-H]- 602.30182 242.2
[M+NH4]+ 621.34292 235.9
[M+K]+ 642.27226 234.3
[M+H-H2O]+ 586.30636 228.1
[M+HCOO]- 648.30730 242.0
[M+CH3COO]- 662.32295 264.0
[M+Na-2H]- 624.28377 236.6
[M]+ 603.30855 241.5
[M]- 603.30965 241.5
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.