PubChemLite - 3-hydroxy-10'-apo-b,y-carotenal (C27H36O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=O)/C)/C

InChI

InChI=1S/C27H36O2/c1-21(11-7-8-12-22(2)15-10-18-28)13-9-14-23(3)16-17-26-24(4)19-25(29)20-27(26,5)6/h7-18,25,29H,19-20H2,1-6H3/b8-7+,13-9+,15-10+,17-16+,21-11+,22-12+,23-14+

InChIKey

HQPQTQQUHPFUOA-JNOJMRGUSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-15-(4-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-4,9,13-trimethylpentadeca-2,4,6,8,10,12,14-heptaenal

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]+	393.27883	204.7
[M+Na]+	415.26077	212.3
[M+NH4]+	410.30537	209.2
[M+K]+	431.23471	202.5
[M-H]-	391.26427	202.9
[M+Na-2H]-	413.24622	204.6
[M]+	392.27100	204.8
[M]-	392.27210	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

393.27883

204.7

[M+Na]+

415.26077

212.3

[M+NH4]+

410.30537

209.2

[M+K]+

431.23471

202.5

[M-H]-

391.26427

202.9

[M+Na-2H]-

413.24622

204.6

[M]+

392.27100

204.8

[M]-

392.27210

204.8

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

3-hydroxy-10'-apo-b,y-carotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe