PubChemLite - Proversilin b (C26H33NO6)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@H](CC(=O)O[C@@H]1C[C@]([C@@H]2CCC3=C([C@]2(C1)C)COC3=O)(C)CO)C4=CC=CC=C4

InChI

InChI=1S/C26H33NO6/c1-16(29)27-21(17-7-5-4-6-8-17)11-23(30)33-18-12-25(2,15-28)22-10-9-19-20(14-32-24(19)31)26(22,3)13-18/h4-8,18,21-22,28H,9-15H2,1-3H3,(H,27,29)/t18-,21-,22+,25-,26-/m1/s1

InChIKey

NTWOZKVLIFWOFH-TWGVXTRVSA-N

Compound name

[(5aR,6S,8S,9aS)-6-(hydroxymethyl)-6,9a-dimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-8-yl] (3R)-3-acetamido-3-phenylpropanoate

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]+	456.23805	209.1
[M+Na]+	478.21999	211.6
[M-H]-	454.22349	214.8
[M+NH4]+	473.26459	222.4
[M+K]+	494.19393	209.6
[M+H-H2O]+	438.22803	202.3
[M+HCOO]-	500.22897	219.1
[M+CH3COO]-	514.24462	233.9
[M+Na-2H]-	476.20544	207.5
[M]+	455.23022	208.4
[M]-	455.23132	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.23805

209.1

[M+Na]+

478.21999

211.6

[M-H]-

454.22349

214.8

[M+NH4]+

473.26459

222.4

[M+K]+

494.19393

209.6

[M+H-H2O]+

438.22803

202.3

[M+HCOO]-

500.22897

219.1

[M+CH3COO]-

514.24462

233.9

[M+Na-2H]-

476.20544

207.5

[M]+

455.23022

208.4

[M]-

455.23132

208.4

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

Proversilin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe