PubChemLite - Jolkinol c (C20H28O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1C[C@]2([C@H](C1=O)/C=C(/CC[C@H]3[C@H](C3(C)C)/C=C(/C2=O)\C)\C)O

InChI

InChI=1S/C20H28O3/c1-11-6-7-14-15(19(14,4)5)9-12(2)18(22)20(23)10-13(3)17(21)16(20)8-11/h8-9,13-16,23H,6-7,10H2,1-5H3/b11-8+,12-9+/t13-,14-,15+,16-,20+/m0/s1

InChIKey

IJTPHJTXFYPJHI-GPBLISQPSA-N

Compound name

(1R,3E,5R,7S,10E,12R,14S)-1-hydroxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.05,7]pentadeca-3,10-diene-2,13-dione

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]+	317.21114	169.7
[M+Na]+	339.19308	182.0
[M+NH4]+	334.23768	180.1
[M+K]+	355.16702	175.3
[M-H]-	315.19658	178.4
[M+Na-2H]-	337.17853	176.2
[M]+	316.20331	175.2
[M]-	316.20441	175.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

317.21114

169.7

[M+Na]+

339.19308

182.0

[M+NH4]+

334.23768

180.1

[M+K]+

355.16702

175.3

[M-H]-

315.19658

178.4

[M+Na-2H]-

337.17853

176.2

[M]+

316.20331

175.2

[M]-

316.20441

175.2

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

Jolkinol c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe