PubChemLite - Octahydro-6,7a-dihydroxy-4-methyl-7-(4-methyl-7-(tetrahydro-5-oxo-2-furyl)-1-heptenyl)-3-(phenylmethyl)-1h-isoindol-1-one (C29H39NO5)

Structural Information

Molecular Formula

SMILES

CC1C2C(NC(=O)C2(C(C(C1=C)O)/C=C/CC(C)CCCC3CCC(=O)O3)O)CC4=CC=CC=C4

InChI

InChI=1S/C29H39NO5/c1-18(9-7-13-22-15-16-25(31)35-22)10-8-14-23-27(32)20(3)19(2)26-24(30-28(33)29(23,26)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14,18-19,22-24,26-27,32,34H,3,7,9-10,13,15-17H2,1-2H3,(H,30,33)/b14-8+

InChIKey

VJQJWFGRYRQFRH-RIYZIHGNSA-N

Compound name

3-benzyl-6,7a-dihydroxy-4-methyl-5-methylidene-7-[(E)-4-methyl-7-(5-oxooxolan-2-yl)hept-1-enyl]-2,3,3a,4,6,7-hexahydroisoindol-1-one

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]+	482.29012	221.5
[M+Na]+	504.27206	224.0
[M-H]-	480.27556	226.1
[M+NH4]+	499.31666	230.9
[M+K]+	520.24600	217.3
[M+H-H2O]+	464.28010	215.2
[M+HCOO]-	526.28104	228.4
[M+CH3COO]-	540.29669	234.5
[M+Na-2H]-	502.25751	211.5
[M]+	481.28229	217.5
[M]-	481.28339	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.29012

221.5

[M+Na]+

504.27206

224.0

[M-H]-

480.27556

226.1

[M+NH4]+

499.31666

230.9

[M+K]+

520.24600

217.3

[M+H-H2O]+

464.28010

215.2

[M+HCOO]-

526.28104

228.4

[M+CH3COO]-

540.29669

234.5

[M+Na-2H]-

502.25751

211.5

[M]+

481.28229

217.5

[M]-

481.28339

217.5

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

Octahydro-6,7a-dihydroxy-4-methyl-7-(4-methyl-7-(tetrahydro-5-oxo-2-furyl)-1-heptenyl)-3-(phenylmethyl)-1h-isoindol-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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