CID 5276491

Schembl12156750

Structural Information

Molecular Formula
C28H35N3O5S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=CC(=C3)N)O
InChI
InChI=1S/C28H35N3O5S/c1-19(2)17-31(37(35,36)23-12-7-11-22(29)16-23)18-27(33)25(15-21-9-5-4-6-10-21)30-28(34)24-13-8-14-26(32)20(24)3/h4-14,16,19,25,27,32-33H,15,17-18,29H2,1-3H3,(H,30,34)/t25-,27+/m0/s1
InChIKey
XUDYCJKWFNLFPW-AHKZPQOWSA-N
Compound name
N-[(2S,3R)-4-[(3-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

525.22974 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.23702 224.5
[M+Na]+ 548.21896 223.8
[M-H]- 524.22246 230.6
[M+NH4]+ 543.26356 227.4
[M+K]+ 564.19290 220.6
[M+H-H2O]+ 508.22700 214.2
[M+HCOO]- 570.22794 235.8
[M+CH3COO]- 584.24359 251.8
[M+Na-2H]- 546.20441 221.2
[M]+ 525.22919 225.5
[M]- 525.23029 225.5
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.