Ns00094760 (C31H52O3)

Structural Information

Molecular Formula

SMILES

CC1CC=C(C(C1(C)C)CCC(=CCCC2(C(C(=C(C)C=O)CCC2(C)O)CCCO)C)C)C

InChI

InChI=1S/C31H52O3/c1-22(13-16-27-23(2)14-15-25(4)29(27,5)6)11-9-18-30(7)28(12-10-20-32)26(24(3)21-33)17-19-31(30,8)34/h11,14,21,25,27-28,32,34H,9-10,12-13,15-20H2,1-8H3

InChIKey

GJYZRMAFYKGFKM-UHFFFAOYSA-N

Compound name

2-[4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[4-methyl-6-(2,5,6,6-tetramethylcyclohex-2-en-1-yl)hex-3-enyl]cyclohexylidene]propanal

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]+	473.398906	214.9
[M+Na]+	495.380848	217.2
[M-H]-	471.384354	216.6
[M+NH4]+	490.425453	228.4
[M+K]+	511.354788	211.7
[M+H-H2O]+	455.388890	210.4
[M+HCOO]-	517.389831	222.4
[M+CH3COO]-	531.405481	239.8
[M+Na-2H]-	493.366296	207.3
[M]+	472.39108142	213.9
[M]-	472.39217858	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.398906

214.9

[M+Na]+

495.380848

217.2

[M-H]-

471.384354

216.6

[M+NH4]+

490.425453

228.4

[M+K]+

511.354788

211.7

[M+H-H2O]+

455.388890

210.4

[M+HCOO]-

517.389831

222.4

[M+CH3COO]-

531.405481

239.8

[M+Na-2H]-

493.366296

207.3

[M]+

472.39108142

213.9

[M]-

472.39217858

213.9

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

Ns00094760

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe