CID 481309

[(2s)-4-({[5-(tert-butyl)benzimidazol-7-yl]sulfonyl}(cyclopentylmethyl)amino)-2-hydroxybutyl][(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine

Structural Information

Molecular Formula
C32H48N4O6S2
SMILES
CC(C)CN(C[C@H](CCN(CC1CCCC1)S(=O)(=O)C2=CC(=CC3=C2N=CN3)C(C)(C)C)O)S(=O)(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C32H48N4O6S2/c1-23(2)19-36(43(38,39)28-13-11-27(42-6)12-14-28)21-26(37)15-16-35(20-24-9-7-8-10-24)44(40,41)30-18-25(32(3,4)5)17-29-31(30)34-22-33-29/h11-14,17-18,22-24,26,37H,7-10,15-16,19-21H2,1-6H3,(H,33,34)/t26-/m0/s1
InChIKey
UIDGEUGESDRTEI-SANMLTNESA-N
Compound name
6-tert-butyl-N-(cyclopentylmethyl)-N-[(3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]-1H-benzimidazole-4-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.3015 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.30878 251.5
[M+Na]+ 671.29072 250.7
[M-H]- 647.29422 257.9
[M+NH4]+ 666.33532 253.5
[M+K]+ 687.26466 248.8
[M+H-H2O]+ 631.29876 245.1
[M+HCOO]- 693.29970 254.0
[M+CH3COO]- 707.31535 266.8
[M+Na-2H]- 669.27617 251.6
[M]+ 648.30095 259.2
[M]- 648.30205 259.2
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.