PubChemLite - Apocarotenal (C30H40O)

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=O)/C)/C

InChI

InChI=1S/C30H40O/c1-24(13-8-9-14-25(2)16-11-18-27(4)23-31)15-10-17-26(3)20-21-29-28(5)19-12-22-30(29,6)7/h8-11,13-18,20-21,23H,12,19,22H2,1-7H3/b9-8+,15-10+,16-11+,21-20+,24-13+,25-14+,26-17+,27-18+

InChIKey

DFMMVLFMMAQXHZ-DOKBYWHISA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E,16E)-2,6,11,15-tetramethyl-17-(2,6,6-trimethylcyclohexen-1-yl)heptadeca-2,4,6,8,10,12,14,16-octaenal

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]+	417.31520	213.2
[M+Na]+	439.29714	220.5
[M+NH4]+	434.34174	217.7
[M+K]+	455.27108	209.8
[M-H]-	415.30064	211.8
[M+Na-2H]-	437.28259	213.2
[M]+	416.30737	213.4
[M]-	416.30847	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

417.31520

213.2

[M+Na]+

439.29714

220.5

[M+NH4]+

434.34174

217.7

[M+K]+

455.27108

209.8

[M-H]-

415.30064

211.8

[M+Na-2H]-

437.28259

213.2

[M]+

416.30737

213.4

[M]-

416.30847

213.4

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

Apocarotenal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe