PubChemLite - Chinensen d (C29H42O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)O)CC(=O)OC)O)/C)/C)/C)C

InChI

InChI=1S/C29H42O4/c1-21(2)10-7-11-22(3)12-8-13-23(4)14-9-15-24(5)16-17-25-18-27(30)19-26(29(25)32)20-28(31)33-6/h10,12,14,16,18-19,30,32H,7-9,11,13,15,17,20H2,1-6H3/b22-12+,23-14+,24-16+

InChIKey

LCYLQCNLSBXTPZ-CTXABYMZSA-N

Compound name

methyl 2-[2,5-dihydroxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]phenyl]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]+	455.31560	219.1
[M+Na]+	477.29754	220.2
[M-H]-	453.30104	217.8
[M+NH4]+	472.34214	226.9
[M+K]+	493.27148	214.0
[M+H-H2O]+	437.30558	211.7
[M+HCOO]-	499.30652	230.9
[M+CH3COO]-	513.32217	234.6
[M+Na-2H]-	475.28299	208.1
[M]+	454.30777	222.4
[M]-	454.30887	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.31560

219.1

[M+Na]+

477.29754

220.2

[M-H]-

453.30104

217.8

[M+NH4]+

472.34214

226.9

[M+K]+

493.27148

214.0

[M+H-H2O]+

437.30558

211.7

[M+HCOO]-

499.30652

230.9

[M+CH3COO]-

513.32217

234.6

[M+Na-2H]-

475.28299

208.1

[M]+

454.30777

222.4

[M]-

454.30887

222.4

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

Chinensen d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe