PubChemLite - R-chinensen g (C28H38O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC[C@@]1(C=CC2=C(O1)C(=CC(=C2)O)CC(=O)O)C)/C)/C)C

InChI

InChI=1S/C28H38O4/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-15-28(5)16-14-23-17-25(29)18-24(19-26(30)31)27(23)32-28/h9,11,13-14,16-18,29H,6-8,10,12,15,19H2,1-5H3,(H,30,31)/b21-11+,22-13+/t28-/m1/s1

InChIKey

TWIPKYYPDRSCKC-CAZWQXAVSA-N

Compound name

2-[(2R)-6-hydroxy-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-8-yl]acetic 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]+	439.28428	213.9
[M+Na]+	461.26622	216.4
[M-H]-	437.26972	214.3
[M+NH4]+	456.31082	223.7
[M+K]+	477.24016	211.5
[M+H-H2O]+	421.27426	207.1
[M+HCOO]-	483.27520	224.0
[M+CH3COO]-	497.29085	230.9
[M+Na-2H]-	459.25167	208.9
[M]+	438.27645	216.5
[M]-	438.27755	216.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.28428

213.9

[M+Na]+

461.26622

216.4

[M-H]-

437.26972

214.3

[M+NH4]+

456.31082

223.7

[M+K]+

477.24016

211.5

[M+H-H2O]+

421.27426

207.1

[M+HCOO]-

483.27520

224.0

[M+CH3COO]-

497.29085

230.9

[M+Na-2H]-

459.25167

208.9

[M]+

438.27645

216.5

[M]-

438.27755

216.5

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

R-chinensen g

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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