PubChemLite - Chembl360661 (C27H35IN2O7S)

Structural Information

Molecular Formula

SMILES

CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)I

InChI

InChI=1S/C27H35IN2O7S/c1-18(2)15-30(38(33,34)21-10-8-20(28)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)29-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,31H,12-17H2,1-2H3,(H,29,32)/t22-,23-,24+,25-,26+/m0/s1

InChIKey

SNIGWBJJBZMKQZ-HEXNFIEUSA-N

Compound name

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-iodophenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	659.12828	248.1
[M+Na]+	681.11022	239.8
[M-H]-	657.11372	250.5
[M+NH4]+	676.15482	248.7
[M+K]+	697.08416	246.8
[M+H-H2O]+	641.11826	238.0
[M+HCOO]-	703.11920	252.1
[M+CH3COO]-	717.13485	254.6
[M+Na-2H]-	679.09567	232.3
[M]+	658.12045	249.3
[M]-	658.12155	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

659.12828

248.1

[M+Na]+

681.11022

239.8

[M-H]-

657.11372

250.5

[M+NH4]+

676.15482

248.7

[M+K]+

697.08416

246.8

[M+H-H2O]+

641.11826

238.0

[M+HCOO]-

703.11920

252.1

[M+CH3COO]-

717.13485

254.6

[M+Na-2H]-

679.09567

232.3

[M]+

658.12045

249.3

[M]-

658.12155

249.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl360661

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe