12-ketoporrigenin (C27H42O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2(C(C3C(O2)CC4C3(C(=O)CC5C4CC(C6C5(CCC(C6)O)C)O)C)C)OC1

InChI

InChI=1S/C27H42O5/c1-14-5-8-27(31-13-14)15(2)24-22(32-27)11-19-17-10-21(29)20-9-16(28)6-7-25(20,3)18(17)12-23(30)26(19,24)4/h14-22,24,28-29H,5-13H2,1-4H3

InChIKey

AEDBOXCTQDATMF-UHFFFAOYSA-N

Compound name

16,19-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-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]+	447.310496	209.4
[M+Na]+	469.292438	213.7
[M-H]-	445.295944	214.2
[M+NH4]+	464.337043	228.1
[M+K]+	485.266378	208.6
[M+H-H2O]+	429.300480	203.9
[M+HCOO]-	491.301421	207.2
[M+CH3COO]-	505.317071	215.0
[M+Na-2H]-	467.277886	204.0
[M]+	446.30267142	201.3
[M]-	446.30376858	201.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.310496

209.4

[M+Na]+

469.292438

213.7

[M-H]-

445.295944

214.2

[M+NH4]+

464.337043

228.1

[M+K]+

485.266378

208.6

[M+H-H2O]+

429.300480

203.9

[M+HCOO]-

491.301421

207.2

[M+CH3COO]-

505.317071

215.0

[M+Na-2H]-

467.277886

204.0

[M]+

446.30267142

201.3

[M]-

446.30376858

201.3

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

12-ketoporrigenin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe