CID 472546

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

Structural Information

Molecular Formula
C25H34N2O6S
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)OC
InChI
InChI=1S/C25H34N2O6S/c1-5-15-33-25(29)26-23(16-20-9-7-6-8-10-20)24(28)18-27(17-19(2)3)34(30,31)22-13-11-21(32-4)12-14-22/h5-14,19,23-24,28H,1,15-18H2,2-4H3,(H,26,29)/t23-,24+/m0/s1
InChIKey
GGRJWAHQHVKKDD-BJKOFHAPSA-N
Compound name
prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.21375 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.22103 217.9
[M+Na]+ 513.20297 217.3
[M-H]- 489.20647 222.4
[M+NH4]+ 508.24757 223.5
[M+K]+ 529.17691 215.2
[M+H-H2O]+ 473.21101 208.1
[M+HCOO]- 535.21195 230.5
[M+CH3COO]- 549.22760 242.1
[M+Na-2H]- 511.18842 215.1
[M]+ 490.21320 223.7
[M]- 490.21430 223.7
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.