CID 472526

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

Structural Information

Molecular Formula
C26H33ClN2O5S
SMILES
C=CCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)Cl)O
InChI
InChI=1S/C26H33ClN2O5S/c1-2-16-34-26(31)28-24(17-20-8-4-3-5-9-20)25(30)19-29(18-21-10-6-7-11-21)35(32,33)23-14-12-22(27)13-15-23/h2-5,8-9,12-15,21,24-25,30H,1,6-7,10-11,16-19H2,(H,28,31)/t24-,25+/m0/s1
InChIKey
FDLGKRGDBUVHIW-LOSJGSFVSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[(4-chlorophenyl)sulfonyl-(cyclopentylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.1799 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.18718 223.9
[M+Na]+ 543.16912 223.7
[M-H]- 519.17262 231.8
[M+NH4]+ 538.21372 231.1
[M+K]+ 559.14306 219.0
[M+H-H2O]+ 503.17716 215.9
[M+HCOO]- 565.17810 232.3
[M+CH3COO]- 579.19375 241.9
[M+Na-2H]- 541.15457 219.9
[M]+ 520.17935 227.7
[M]- 520.18045 227.7
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.