CID 472544

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

Structural Information

Molecular Formula
C26H33FN2O5S
SMILES
C=CCOC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC2CCCC2)S(=O)(=O)C3=CC=C(C=C3)F)O
InChI
InChI=1S/C26H33FN2O5S/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
MFSAZONLFGNIPI-LOSJGSFVSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[cyclopentylmethyl-(4-fluorophenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.2094 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.21668 220.1
[M+Na]+ 527.19862 219.1
[M-H]- 503.20212 226.2
[M+NH4]+ 522.24322 226.7
[M+K]+ 543.17256 215.4
[M+H-H2O]+ 487.20666 210.1
[M+HCOO]- 549.20760 231.7
[M+CH3COO]- 563.22325 241.2
[M+Na-2H]- 525.18407 215.8
[M]+ 504.20885 220.2
[M]- 504.20995 220.2
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.