PubChemLite - Methyl (7z,9z,9'z)-6'-apo-y-caroten-6'-oate (C33H44O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=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

InChI

InChI=1S/C33H44O2/c1-27(2)15-11-18-30(5)21-13-23-31(6)22-12-19-28(3)16-9-10-17-29(4)20-14-24-32(7)25-26-33(34)35-8/h9-10,12-17,19-26H,11,18H2,1-8H3/b10-9+,19-12+,20-14+,23-13+,26-25+,28-16+,29-17+,30-21+,31-22+,32-24+

InChIKey

SLFLEAITCHGGJK-VCZKBJCCSA-N

Compound name

methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E)-4,8,13,17,21,25-hexamethylhexacosa-2,4,6,8,10,12,14,16,18,20,24-undecaenoate

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]+	473.34142	216.8
[M+Na]+	495.32336	222.9
[M+NH4]+	490.36796	219.8
[M+K]+	511.29730	220.8
[M-H]-	471.32686	214.0
[M+Na-2H]-	493.30881	222.6
[M]+	472.33359	217.0
[M]-	472.33469	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.34142

216.8

[M+Na]+

495.32336

222.9

[M+NH4]+

490.36796

219.8

[M+K]+

511.29730

220.8

[M-H]-

471.32686

214.0

[M+Na-2H]-

493.30881

222.6

[M]+

472.33359

217.0

[M]-

472.33469

217.0

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

Methyl (7z,9z,9'z)-6'-apo-y-caroten-6'-oate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe