PubChemLite - Garcinoicacid (C27H38O4)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1O[C@](CC2)(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/C(=O)O)O

InChI

InChI=1S/C27H38O4/c1-19(11-7-13-21(3)26(29)30)9-6-10-20(2)12-8-15-27(5)16-14-23-18-24(28)17-22(4)25(23)31-27/h9,12-13,17-18,28H,6-8,10-11,14-16H2,1-5H3,(H,29,30)/b19-9+,20-12+,21-13+/t27-/m1/s1

InChIKey

QOFWRHWADNWKSU-LRXIOGKNSA-N

Compound name

(2E,6E,10E)-13-[(2R)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,6,10-trienoic 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]+	427.28428	210.3
[M+Na]+	449.26622	212.2
[M-H]-	425.26972	210.4
[M+NH4]+	444.31082	220.5
[M+K]+	465.24016	207.6
[M+H-H2O]+	409.27426	203.8
[M+HCOO]-	471.27520	219.2
[M+CH3COO]-	485.29085	228.4
[M+Na-2H]-	447.25167	204.9
[M]+	426.27645	211.1
[M]-	426.27755	211.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.28428

210.3

[M+Na]+

449.26622

212.2

[M-H]-

425.26972

210.4

[M+NH4]+

444.31082

220.5

[M+K]+

465.24016

207.6

[M+H-H2O]+

409.27426

203.8

[M+HCOO]-

471.27520

219.2

[M+CH3COO]-

485.29085

228.4

[M+Na-2H]-

447.25167

204.9

[M]+

426.27645

211.1

[M]-

426.27755

211.1

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

Garcinoicacid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe