PubChemLite - Chembl4071001 (C30H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H42O4/c1-23(2)10-7-11-24(3)12-8-13-25(4)14-9-15-26(5)20-21-34-30(32)19-17-27-16-18-28(31)29(22-27)33-6/h10,12,14,16-20,22,31H,7-9,11,13,15,21H2,1-6H3/b19-17+,24-12+,25-14+,26-20+

InChIKey

LXDLYNBPLRSZTM-RLDDERFDSA-N

Compound name

[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

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	223.0
[M+Na]+	489.29754	223.6
[M-H]-	465.30104	222.5
[M+NH4]+	484.34214	230.6
[M+K]+	505.27148	217.1
[M+H-H2O]+	449.30558	214.9
[M+HCOO]-	511.30652	236.1
[M+CH3COO]-	525.32217	237.1
[M+Na-2H]-	487.28299	212.6
[M]+	466.30777	227.4
[M]-	466.30887	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.31560

223.0

[M+Na]+

489.29754

223.6

[M-H]-

465.30104

222.5

[M+NH4]+

484.34214

230.6

[M+K]+

505.27148

217.1

[M+H-H2O]+

449.30558

214.9

[M+HCOO]-

511.30652

236.1

[M+CH3COO]-

525.32217

237.1

[M+Na-2H]-

487.28299

212.6

[M]+

466.30777

227.4

[M]-

466.30887

227.4

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

Chembl4071001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe