PubChemLite - Hovenidulcigenin a (C32H48O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(OC1=O)CC(C(C)C2CCC3C4(CCC(C(C4CCC3(C25CC(=O)OC5)C)(C)C)O)C)OC(=O)C

InChI

InChI=1S/C32H48O7/c1-18-14-21(39-28(18)36)15-23(38-20(3)33)19(2)22-8-9-25-30(6)12-11-26(34)29(4,5)24(30)10-13-31(25,7)32(22)16-27(35)37-17-32/h14,19,21-26,34H,8-13,15-17H2,1-7H3

InChIKey

CMKWUYXJKXGQMH-UHFFFAOYSA-N

Compound name

[3-(7-hydroxy-4b,8,8,10a-tetramethyl-2'-oxospiro[2,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1,4'-oxolane]-2-yl)-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl] acetate

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]+	545.34728	227.5
[M+Na]+	567.32922	230.2
[M-H]-	543.33272	234.9
[M+NH4]+	562.37382	242.5
[M+K]+	583.30316	229.0
[M+H-H2O]+	527.33726	224.2
[M+HCOO]-	589.33820	228.2
[M+CH3COO]-	603.35385	250.8
[M+Na-2H]-	565.31467	220.6
[M]+	544.33945	226.0
[M]-	544.34055	226.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.34728

227.5

[M+Na]+

567.32922

230.2

[M-H]-

543.33272

234.9

[M+NH4]+

562.37382

242.5

[M+K]+

583.30316

229.0

[M+H-H2O]+

527.33726

224.2

[M+HCOO]-

589.33820

228.2

[M+CH3COO]-

603.35385

250.8

[M+Na-2H]-

565.31467

220.6

[M]+

544.33945

226.0

[M]-

544.34055

226.0

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

Hovenidulcigenin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe