PubChemLite - 2,3-secoporrigenin (C27H40O6)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC6C(C5(C)CC(=O)O)CC(=O)O6)C)C)OC1

InChI

InChI=1S/C27H40O6/c1-14-5-8-27(31-13-14)15(2)24-21(33-27)10-18-16-9-20-19(11-23(30)32-20)26(4,12-22(28)29)17(16)6-7-25(18,24)3/h14-21,24H,5-13H2,1-4H3,(H,28,29)

InChIKey

OTCSBULKTTUVHL-UHFFFAOYSA-N

Compound name

2-(5',7,9,13-tetramethyl-16-oxospiro[5,17-dioxapentacyclo[10.7.0.02,9.04,8.014,18]nonadecane-6,2'-oxane]-13-yl)acetic acid

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]+	461.28978	210.1
[M+Na]+	483.27172	214.6
[M-H]-	459.27522	217.1
[M+NH4]+	478.31632	228.9
[M+K]+	499.24566	211.4
[M+H-H2O]+	443.27976	207.8
[M+HCOO]-	505.28070	210.2
[M+CH3COO]-	519.29635	216.7
[M+Na-2H]-	481.25717	204.0
[M]+	460.28195	206.4
[M]-	460.28305	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.28978

210.1

[M+Na]+

483.27172

214.6

[M-H]-

459.27522

217.1

[M+NH4]+

478.31632

228.9

[M+K]+

499.24566

211.4

[M+H-H2O]+

443.27976

207.8

[M+HCOO]-

505.28070

210.2

[M+CH3COO]-

519.29635

216.7

[M+Na-2H]-

481.25717

204.0

[M]+

460.28195

206.4

[M]-

460.28305

206.4

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

2,3-secoporrigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe