CID 472514

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

Structural Information

Molecular Formula
C27H31N5O6S
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=NON=C4C=C3
InChI
InChI=1S/C27H31N5O6S/c1-19(2)16-32(39(35,36)22-10-11-23-24(14-22)31-38-30-23)17-26(33)25(13-20-7-4-3-5-8-20)29-27(34)37-18-21-9-6-12-28-15-21/h3-12,14-15,19,25-26,33H,13,16-18H2,1-2H3,(H,29,34)/t25-,26+/m0/s1
InChIKey
IKCDTWZWECHFBD-IZZNHLLZSA-N
Compound name
pyridin-3-ylmethyl N-[(2S,3R)-4-[2,1,3-benzoxadiazol-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

553.1995 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.20678 225.8
[M+Na]+ 576.18872 227.4
[M-H]- 552.19222 232.9
[M+NH4]+ 571.23332 226.1
[M+K]+ 592.16266 226.1
[M+H-H2O]+ 536.19676 215.3
[M+HCOO]- 598.19770 236.5
[M+CH3COO]- 612.21335 250.2
[M+Na-2H]- 574.17417 228.4
[M]+ 553.19895 233.4
[M]- 553.20005 233.4
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.