CID 471345

(2s)-n-[(1s,2r)-1-benzyl-3-[(3,4-dimethoxyphenyl)sulfonyl-isobutyl-amino]-2-hydroxy-propyl]-2-methyl-3-methylsulfonyl-propanamide

Structural Information

Molecular Formula
C27H40N2O8S2
SMILES
C[C@H](CS(=O)(=O)C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN(CC(C)C)S(=O)(=O)C2=CC(=C(C=C2)OC)OC)O
InChI
InChI=1S/C27H40N2O8S2/c1-19(2)16-29(39(34,35)22-12-13-25(36-4)26(15-22)37-5)17-24(30)23(14-21-10-8-7-9-11-21)28-27(31)20(3)18-38(6,32)33/h7-13,15,19-20,23-24,30H,14,16-18H2,1-6H3,(H,28,31)/t20-,23+,24-/m1/s1
InChIKey
BQJPAZQLHOMTJD-FGCOXFRFSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(3,4-dimethoxyphenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

584.2226 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.22988 233.0
[M+Na]+ 607.21182 230.5
[M-H]- 583.21532 236.1
[M+NH4]+ 602.25642 234.5
[M+K]+ 623.18576 229.0
[M+H-H2O]+ 567.21986 223.5
[M+HCOO]- 629.22080 237.2
[M+CH3COO]- 643.23645 257.7
[M+Na-2H]- 605.19727 231.1
[M]+ 584.22205 241.3
[M]- 584.22315 241.3
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

patents stripe