CID 471349

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

Structural Information

Molecular Formula
C26H38N2O7S2
SMILES
CCCCN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)CS(=O)(=O)C)O)S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C26H38N2O7S2/c1-5-6-16-28(37(33,34)23-14-12-22(35-3)13-15-23)18-25(29)24(17-21-10-8-7-9-11-21)27-26(30)20(2)19-36(4,31)32/h7-15,20,24-25,29H,5-6,16-19H2,1-4H3,(H,27,30)/t20-,24+,25-/m1/s1
InChIKey
XMWNCDZZEQHNTK-DCEDVJGZSA-N
Compound name
(2S)-N-[(2S,3R)-4-[butyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

554.21204 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.21932 228.5
[M+Na]+ 577.20126 226.6
[M-H]- 553.20476 231.6
[M+NH4]+ 572.24586 231.3
[M+K]+ 593.17520 223.5
[M+H-H2O]+ 537.20930 218.9
[M+HCOO]- 599.21024 233.9
[M+CH3COO]- 613.22589 250.7
[M+Na-2H]- 575.18671 227.6
[M]+ 554.21149 235.3
[M]- 554.21259 235.3
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