CID 3013366

3-pyridylmethyl n-[(1s,2r)-3-[3h-benzimidazol-5-ylsulfonyl(isobutyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C28H33N5O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CN=CC=C2)O)S(=O)(=O)C3=CC4=C(C=C3)N=CN4
InChI
InChI=1S/C28H33N5O5S/c1-20(2)16-33(39(36,37)23-10-11-24-25(14-23)31-19-30-24)17-27(34)26(13-21-7-4-3-5-8-21)32-28(35)38-18-22-9-6-12-29-15-22/h3-12,14-15,19-20,26-27,34H,13,16-18H2,1-2H3,(H,30,31)(H,32,35)/t26-,27+/m0/s1
InChIKey
LAHSMWDRXOPMHZ-RRPNLBNLSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[3H-benzimidazol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.2202 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.22748 224.9
[M+Na]+ 574.20942 225.6
[M-H]- 550.21292 229.7
[M+NH4]+ 569.25402 226.0
[M+K]+ 590.18336 221.8
[M+H-H2O]+ 534.21746 214.6
[M+HCOO]- 596.21840 234.5
[M+CH3COO]- 610.23405 248.3
[M+Na-2H]- 572.19487 226.5
[M]+ 551.21965 229.3
[M]- 551.22075 229.3
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.