Gamma-irigermanal (C31H52O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1CCC(=C)[C@H](C1(C)C)CC/C(=C/CC[C@]2([C@@H](/C(=C(/C)\C=O)/CC[C@]2(C)O)CCCO)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/h11,21,25,27-28,32,34H,2,9-10,12-20H2,1,3-8H3/b22-11+,26-24-/t25-,27+,28+,30-,31-/m0/s1

InChIKey

RQLMZJMQAUSPIT-IFFFSDDRSA-N

Compound name

(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(E)-4-methyl-6-[(1R,3S)-2,2,3-trimethyl-6-methylidenecyclohexyl]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	214.3
[M+Na]+	495.380848	215.9
[M-H]-	471.384354	215.6
[M+NH4]+	490.425453	227.7
[M+K]+	511.354788	210.0
[M+H-H2O]+	455.388890	210.2
[M+HCOO]-	517.389831	220.6
[M+CH3COO]-	531.405481	239.5
[M+Na-2H]-	493.366296	206.0
[M]+	472.39108142	211.2
[M]-	472.39217858	211.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.398906

214.3

[M+Na]+

495.380848

215.9

[M-H]-

471.384354

215.6

[M+NH4]+

490.425453

227.7

[M+K]+

511.354788

210.0

[M+H-H2O]+

455.388890

210.2

[M+HCOO]-

517.389831

220.6

[M+CH3COO]-

531.405481

239.5

[M+Na-2H]-

493.366296

206.0

[M]+

472.39108142

211.2

[M]-

472.39217858

211.2

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

Gamma-irigermanal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe