PubChemLite - Glycyrrhetaldehyde (C30H46O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C=O

InChI

InChI=1S/C30H46O3/c1-25(2)22-8-11-30(7)24(28(22,5)10-9-23(25)33)21(32)16-19-20-17-26(3,18-31)12-13-27(20,4)14-15-29(19,30)6/h16,18,20,22-24,33H,8-15,17H2,1-7H3/t20-,22-,23-,24+,26-,27+,28-,29+,30+/m0/s1

InChIKey

OTKNPGBTQXVJNH-DQOTWGJISA-N

Compound name

(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-hydroxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbaldehyde

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]+	455.35198	208.2
[M+Na]+	477.33392	214.9
[M-H]-	453.33742	210.9
[M+NH4]+	472.37852	231.5
[M+K]+	493.30786	208.5
[M+H-H2O]+	437.34196	197.8
[M+HCOO]-	499.34290	208.3
[M+CH3COO]-	513.35855	214.1
[M+Na-2H]-	475.31937	209.0
[M]+	454.34415	202.3
[M]-	454.34525	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

208.2

[M+Na]+

477.33392

214.9

[M-H]-

453.33742

210.9

[M+NH4]+

472.37852

231.5

[M+K]+

493.30786

208.5

[M+H-H2O]+

437.34196

197.8

[M+HCOO]-

499.34290

208.3

[M+CH3COO]-

513.35855

214.1

[M+Na-2H]-

475.31937

209.0

[M]+

454.34415

202.3

[M]-

454.34525

202.3

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

Glycyrrhetaldehyde

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe