CID 513644

Benzyl ((2s,3r)-4-((4-amino-n-isobutylphenyl)sulfonamido)-3-hydroxy-1-phenylbutan-2-yl)carbamate

Structural Information

Molecular Formula
C28H35N3O5S
SMILES
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C28H35N3O5S/c1-21(2)18-31(37(34,35)25-15-13-24(29)14-16-25)19-27(32)26(17-22-9-5-3-6-10-22)30-28(33)36-20-23-11-7-4-8-12-23/h3-16,21,26-27,32H,17-20,29H2,1-2H3,(H,30,33)/t26-,27+/m0/s1
InChIKey
CLVKOWDYQHARFT-RRPNLBNLSA-N
Compound name
benzyl N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

525.22974 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.23702 224.9
[M+Na]+ 548.21896 223.1
[M-H]- 524.22246 231.6
[M+NH4]+ 543.26356 228.0
[M+K]+ 564.19290 220.3
[M+H-H2O]+ 508.22700 213.9
[M+HCOO]- 570.22794 237.7
[M+CH3COO]- 584.24359 250.4
[M+Na-2H]- 546.20441 223.2
[M]+ 525.22919 226.6
[M]- 525.23029 226.6
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.