PubChemLite - Methyl hydroxy-3,4-dehydro-apo-8'-lycopenoate (C31H42O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C(=O)OC)\C)\C)/C=C/CC(C)(C)O

InChI

InChI=1S/C31H42O3/c1-25(15-9-10-16-26(2)21-13-23-29(5)30(32)34-8)17-11-18-27(3)19-12-20-28(4)22-14-24-31(6,7)33/h9-23,33H,24H2,1-8H3/b10-9+,17-11+,19-12+,21-13+,22-14+,25-15+,26-16+,27-18+,28-20+,29-23+

InChIKey

HOFMPCWXVPXFTB-TYVDVHELSA-N

Compound name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-23-hydroxy-2,6,11,15,19,23-hexamethyltetracosa-2,4,6,8,10,12,14,16,18,20-decaenoate

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]+	463.32068	210.3
[M+Na]+	485.30262	223.6
[M-H]-	461.30612	211.5
[M+NH4]+	480.34722	220.6
[M+K]+	501.27656	222.2
[M+H-H2O]+	445.31066	211.4
[M+HCOO]-	507.31160	215.9
[M+CH3COO]-	521.32725	233.5
[M+Na-2H]-	483.28807	204.3
[M]+	462.31285	210.3
[M]-	462.31395	210.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.32068

210.3

[M+Na]+

485.30262

223.6

[M-H]-

461.30612

211.5

[M+NH4]+

480.34722

220.6

[M+K]+

501.27656

222.2

[M+H-H2O]+

445.31066

211.4

[M+HCOO]-

507.31160

215.9

[M+CH3COO]-

521.32725

233.5

[M+Na-2H]-

483.28807

204.3

[M]+

462.31285

210.3

[M]-

462.31395

210.3

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

Methyl hydroxy-3,4-dehydro-apo-8'-lycopenoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe