PubChemLite - S-chinensen f (C30H42O4)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CC(=CC2=C1O[C@@](C=C2)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)O

InChI

InChI=1S/C30H42O4/c1-7-33-28(32)21-26-20-27(31)19-25-16-18-30(6,34-29(25)26)17-10-15-24(5)14-9-13-23(4)12-8-11-22(2)3/h11,13,15-16,18-20,31H,7-10,12,14,17,21H2,1-6H3/b23-13+,24-15+/t30-/m0/s1

InChIKey

FKHKMZDKSNSFJH-LWSKGOKZSA-N

Compound name

ethyl 2-[(2S)-6-hydroxy-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chromen-8-yl]acetate

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]+	467.31560	222.7
[M+Na]+	489.29754	224.8
[M-H]-	465.30104	224.1
[M+NH4]+	484.34214	232.1
[M+K]+	505.27148	220.2
[M+H-H2O]+	449.30558	215.2
[M+HCOO]-	511.30652	233.5
[M+CH3COO]-	525.32217	238.3
[M+Na-2H]-	487.28299	217.0
[M]+	466.30777	227.7
[M]-	466.30887	227.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.31560

222.7

[M+Na]+

489.29754

224.8

[M-H]-

465.30104

224.1

[M+NH4]+

484.34214

232.1

[M+K]+

505.27148

220.2

[M+H-H2O]+

449.30558

215.2

[M+HCOO]-

511.30652

233.5

[M+CH3COO]-

525.32217

238.3

[M+Na-2H]-

487.28299

217.0

[M]+

466.30777

227.7

[M]-

466.30887

227.7

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

S-chinensen f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe