Kaempcandiol (C19H30O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C[C@@H](C(=C)C(=O)O)O)(C)C

InChI

InChI=1S/C19H30O3/c1-12-7-8-16-18(3,4)9-6-10-19(16,5)14(12)11-15(20)13(2)17(21)22/h14-16,20H,1-2,6-11H2,3-5H3,(H,21,22)/t14-,15-,16-,19+/m0/s1

InChIKey

UUHURJPGTYRBIH-IUVQAAGXSA-N

Compound name

(3S)-4-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-2-methylidenebutanoic acid

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]+	307.226756	174.3
[M+Na]+	329.208698	177.6
[M-H]-	305.212204	174.3
[M+NH4]+	324.253303	192.7
[M+K]+	345.182638	173.9
[M+H-H2O]+	289.216740	170.5
[M+HCOO]-	351.217681	183.0
[M+CH3COO]-	365.233331	205.0
[M+Na-2H]-	327.194146	171.8
[M]+	306.21893142	168.0
[M]-	306.22002858	168.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

307.226756

174.3

[M+Na]+

329.208698

177.6

[M-H]-

305.212204

174.3

[M+NH4]+

324.253303

192.7

[M+K]+

345.182638

173.9

[M+H-H2O]+

289.216740

170.5

[M+HCOO]-

351.217681

183.0

[M+CH3COO]-

365.233331

205.0

[M+Na-2H]-

327.194146

171.8

[M]+

306.21893142

168.0

[M]-

306.22002858

168.0

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

Kaempcandiol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe