CID 472517

Allyl n-[(1s,2r)-3-[(3-acetamido-4-fluoro-phenyl)sulfonyl-isobutyl-amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C26H34FN3O6S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC=C)O)S(=O)(=O)C2=CC(=C(C=C2)F)NC(=O)C
InChI
InChI=1S/C26H34FN3O6S/c1-5-13-36-26(33)29-24(14-20-9-7-6-8-10-20)25(32)17-30(16-18(2)3)37(34,35)21-11-12-22(27)23(15-21)28-19(4)31/h5-12,15,18,24-25,32H,1,13-14,16-17H2,2-4H3,(H,28,31)(H,29,33)/t24-,25+/m0/s1
InChIKey
QWEXCDPGLVQYDC-LOSJGSFVSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[(3-acetamido-4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.2152 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.22248 226.2
[M+Na]+ 558.20442 225.0
[M-H]- 534.20792 229.2
[M+NH4]+ 553.24902 229.6
[M+K]+ 574.17836 222.8
[M+H-H2O]+ 518.21246 215.4
[M+HCOO]- 580.21340 237.4
[M+CH3COO]- 594.22905 253.8
[M+Na-2H]- 556.18987 221.7
[M]+ 535.21465 229.5
[M]- 535.21575 229.5
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.