CID 472574

Allyl n-[(1s,2r)-3-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-1-benzyl-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C28H37N3O6S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N(CC2CCCC2)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC=C)O
InChI
InChI=1S/C28H37N3O6S/c1-3-17-37-28(34)30-26(18-22-9-5-4-6-10-22)27(33)20-31(19-23-11-7-8-12-23)38(35,36)25-15-13-24(14-16-25)29-21(2)32/h3-6,9-10,13-16,23,26-27,33H,1,7-8,11-12,17-20H2,2H3,(H,29,32)(H,30,34)/t26-,27+/m0/s1
InChIKey
UFUKTXBDROLRAU-RRPNLBNLSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[(4-acetamidophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.2403 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.24758 229.2
[M+Na]+ 566.22952 225.8
[M-H]- 542.23302 236.1
[M+NH4]+ 561.27412 233.6
[M+K]+ 582.20346 223.5
[M+H-H2O]+ 526.23756 219.7
[M+HCOO]- 588.23850 241.4
[M+CH3COO]- 602.25415 251.5
[M+Na-2H]- 564.21497 225.2
[M]+ 543.23975 230.3
[M]- 543.24085 230.3
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.