CID 493619

[(3s)-tetrahydrofuran-3-yl] n-[(1r,2r)-3-[(4-aminophenyl)sulfonyl-isobutyl-amino]-2-hydroxy-1-phenylsulfanyl-propyl]carbamate

Structural Information

Molecular Formula
C24H33N3O6S2
SMILES
CC(C)CN(C[C@H]([C@H](NC(=O)O[C@H]1CCOC1)SC2=CC=CC=C2)O)S(=O)(=O)C3=CC=C(C=C3)N
InChI
InChI=1S/C24H33N3O6S2/c1-17(2)14-27(35(30,31)21-10-8-18(25)9-11-21)15-22(28)23(34-20-6-4-3-5-7-20)26-24(29)33-19-12-13-32-16-19/h3-11,17,19,22-23,28H,12-16,25H2,1-2H3,(H,26,29)/t19-,22+,23+/m0/s1
InChIKey
UQLIOXPUOMTMBL-WWPVKYPJSA-N
Compound name
[(3S)-oxolan-3-yl] N-[(1R,2R)-3-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxy-1-phenylsulfanylpropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.1811 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.18838 221.0
[M+Na]+ 546.17032 218.9
[M-H]- 522.17382 227.9
[M+NH4]+ 541.21492 225.2
[M+K]+ 562.14426 217.4
[M+H-H2O]+ 506.17836 212.6
[M+HCOO]- 568.17930 227.6
[M+CH3COO]- 582.19495 245.4
[M+Na-2H]- 544.15577 218.9
[M]+ 523.18055 222.8
[M]- 523.18165 222.8
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

No patent data available for this compound.