PubChemLite - Bdbm9171 (C29H38N2O9S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)OC5CCCC5

InChI

InChI=1S/C29H38N2O9S/c1-36-21-11-13-23(14-12-21)41(34,35)31(40-22-9-5-6-10-22)18-26(32)25(17-20-7-3-2-4-8-20)30-29(33)39-27-19-38-28-24(27)15-16-37-28/h2-4,7-8,11-14,22,24-28,32H,5-6,9-10,15-19H2,1H3,(H,30,33)/t24-,25-,26+,27-,28+/m0/s1

InChIKey

HROGQBIYFLWWNM-AJIIGFCHSA-N

Compound name

[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[cyclopentyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-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]+	591.23708	230.0
[M+Na]+	613.21902	226.4
[M-H]-	589.22252	243.1
[M+NH4]+	608.26362	234.7
[M+K]+	629.19296	230.3
[M+H-H2O]+	573.22706	225.7
[M+HCOO]-	635.22800	239.5
[M+CH3COO]-	649.24365	253.8
[M+Na-2H]-	611.20447	226.5
[M]+	590.22925	234.6
[M]-	590.23035	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

591.23708

230.0

[M+Na]+

613.21902

226.4

[M-H]-

589.22252

243.1

[M+NH4]+

608.26362

234.7

[M+K]+

629.19296

230.3

[M+H-H2O]+

573.22706

225.7

[M+HCOO]-

635.22800

239.5

[M+CH3COO]-

649.24365

253.8

[M+Na-2H]-

611.20447

226.5

[M]+

590.22925

234.6

[M]-

590.23035

234.6

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

Bdbm9171

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe