CID 508300

Benzyl n-[(1s,2r)-1-benzyl-3-[chloromethylsulfonyl(isopentyl)amino]-2-hydroxy-propyl]carbamate

Structural Information

Molecular Formula
C24H33ClN2O5S
SMILES
CC(C)CCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)CCl
InChI
InChI=1S/C24H33ClN2O5S/c1-19(2)13-14-27(33(30,31)18-25)16-23(28)22(15-20-9-5-3-6-10-20)26-24(29)32-17-21-11-7-4-8-12-21/h3-12,19,22-23,28H,13-18H2,1-2H3,(H,26,29)/t22-,23+/m0/s1
InChIKey
SJDHPBLMBZAGCV-XZOQPEGZSA-N
Compound name
benzyl N-[(2S,3R)-4-[chloromethylsulfonyl(3-methylbutyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

496.17987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.18715 215.9
[M+Na]+ 519.16909 215.9
[M-H]- 495.17259 220.7
[M+NH4]+ 514.21369 222.5
[M+K]+ 535.14303 212.1
[M+H-H2O]+ 479.17713 207.5
[M+HCOO]- 541.17807 224.5
[M+CH3COO]- 555.19372 239.8
[M+Na-2H]- 517.15454 213.8
[M]+ 496.17932 223.0
[M]- 496.18042 223.0
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.