CID 471347

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

Structural Information

Molecular Formula
C27H39N3O7S2
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)NC(=O)C)O
InChI
InChI=1S/C27H39N3O7S2/c1-19(2)16-30(39(36,37)24-13-11-23(12-14-24)28-21(4)31)17-26(32)25(15-22-9-7-6-8-10-22)29-27(33)20(3)18-38(5,34)35/h6-14,19-20,25-26,32H,15-18H2,1-5H3,(H,28,31)(H,29,33)/t20-,25+,26-/m1/s1
InChIKey
MWNRLYUKCAKDSF-RFLWCCGPSA-N
Compound name
(2S)-N-[(2S,3R)-4-[(4-acetamidophenyl)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

2
Patents

581.22296 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 582.23024 232.3
[M+Na]+ 604.21218 228.5
[M-H]- 580.21568 235.0
[M+NH4]+ 599.25678 233.3
[M+K]+ 620.18612 226.5
[M+H-H2O]+ 564.22022 222.8
[M+HCOO]- 626.22116 236.4
[M+CH3COO]- 640.23681 259.1
[M+Na-2H]- 602.19763 230.8
[M]+ 581.22241 236.8
[M]- 581.22351 236.8
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