PubChemLite - 2'-apo-beta-carotenal (C37H48O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C\C=C(\C)/C=C\C=O)\C)/C

InChI

InChI=1S/C37H48O/c1-30(18-11-20-32(3)21-12-22-33(4)24-15-29-38)16-9-10-17-31(2)19-13-23-34(5)26-27-36-35(6)25-14-28-37(36,7)8/h9-13,15-24,26-27,29H,14,25,28H2,1-8H3/b10-9-,18-11+,19-13+,21-12-,24-15-,27-26+,30-16+,31-17+,32-20+,33-22-,34-23-

InChIKey

BHSZYKGHISLXHM-GOALLJMFSA-N

Compound name

(2Z,4Z,6Z,8E,10E,12E,14Z,16E,18E,20Z,22E)-4,8,12,17,21-pentamethyl-23-(2,6,6-trimethylcyclohexen-1-yl)tricosa-2,4,6,8,10,12,14,16,18,20,22-undecaenal

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]+	509.37778	229.5
[M+Na]+	531.35972	229.3
[M-H]-	507.36322	229.2
[M+NH4]+	526.40432	232.1
[M+K]+	547.33366	217.3
[M+H-H2O]+	491.36776	223.2
[M+HCOO]-	553.36870	235.4
[M+CH3COO]-	567.38435	246.6
[M+Na-2H]-	529.34517	216.4
[M]+	508.36995	227.1
[M]-	508.37105	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.37778

229.5

[M+Na]+

531.35972

229.3

[M-H]-

507.36322

229.2

[M+NH4]+

526.40432

232.1

[M+K]+

547.33366

217.3

[M+H-H2O]+

491.36776

223.2

[M+HCOO]-

553.36870

235.4

[M+CH3COO]-

567.38435

246.6

[M+Na-2H]-

529.34517

216.4

[M]+

508.36995

227.1

[M]-

508.37105

227.1

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

2'-apo-beta-carotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe