PubChemLite - Chembl177418 (C27H36N2O8S)

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)O

InChI

InChI=1S/C27H36N2O8S/c1-18(2)15-29(38(33,34)21-10-8-20(30)9-11-21)16-24(31)23(14-19-6-4-3-5-7-19)28-27(32)37-25-17-36-26-22(25)12-13-35-26/h3-11,18,22-26,30-31H,12-17H2,1-2H3,(H,28,32)/t22-,23-,24+,25-,26+/m0/s1

InChIKey

AWXJXWBYUSJFKS-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-hydroxyphenyl)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]+	549.22652	226.7
[M+Na]+	571.20846	224.5
[M-H]-	547.21196	235.6
[M+NH4]+	566.25306	231.1
[M+K]+	587.18240	226.7
[M+H-H2O]+	531.21650	221.0
[M+HCOO]-	593.21744	234.6
[M+CH3COO]-	607.23309	248.2
[M+Na-2H]-	569.19391	223.7
[M]+	548.21869	231.1
[M]-	548.21979	231.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.22652

226.7

[M+Na]+

571.20846

224.5

[M-H]-

547.21196

235.6

[M+NH4]+

566.25306

231.1

[M+K]+

587.18240

226.7

[M+H-H2O]+

531.21650

221.0

[M+HCOO]-

593.21744

234.6

[M+CH3COO]-

607.23309

248.2

[M+Na-2H]-

569.19391

223.7

[M]+

548.21869

231.1

[M]-

548.21979

231.1

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

Chembl177418

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe