CID 481266

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

Structural Information

Molecular Formula
C30H47N5O5S
SMILES
CC(C)CN(CC(CCN1CCN(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/C30H47N5O5S/c1-23(2)19-35(41(38,39)27-11-9-26(40-6)10-12-27)21-25(36)13-15-34-17-16-33(20-24-8-7-14-31-18-24)22-28(34)29(37)32-30(3,4)5/h7-12,14,18,23,25,28,36H,13,15-17,19-22H2,1-6H3,(H,32,37)/t25?,28-/m0/s1
InChIKey
NVMBZLRBBOFHSI-NMXAJACMSA-N
Compound name
(2S)-N-tert-butyl-1-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.3298 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.33708 238.9
[M+Na]+ 612.31902 236.5
[M-H]- 588.32252 242.1
[M+NH4]+ 607.36362 236.7
[M+K]+ 628.29296 233.6
[M+H-H2O]+ 572.32706 227.7
[M+HCOO]- 634.32800 242.5
[M+CH3COO]- 648.34365 262.2
[M+Na-2H]- 610.30447 236.7
[M]+ 589.32925 241.4
[M]- 589.33035 241.4
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.