CID 472497

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

Structural Information

Molecular Formula
C24H30Cl2N2O5S
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)Cl)Cl
InChI
InChI=1S/C24H30Cl2N2O5S/c1-4-12-33-24(30)27-22(13-18-8-6-5-7-9-18)23(29)16-28(15-17(2)3)34(31,32)19-10-11-20(25)21(26)14-19/h4-11,14,17,22-23,29H,1,12-13,15-16H2,2-3H3,(H,27,30)/t22-,23+/m0/s1
InChIKey
QKYIBODPPDHHHC-XZOQPEGZSA-N
Compound name
prop-2-enyl N-[(2S,3R)-4-[(3,4-dichlorophenyl)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

528.12524 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.13252 217.6
[M+Na]+ 551.11446 219.9
[M-H]- 527.11796 222.9
[M+NH4]+ 546.15906 224.2
[M+K]+ 567.08840 214.8
[M+H-H2O]+ 511.12250 211.0
[M+HCOO]- 573.12344 221.7
[M+CH3COO]- 587.13909 245.1
[M+Na-2H]- 549.09991 214.0
[M]+ 528.12469 226.4
[M]- 528.12579 226.4
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.