PubChemLite - Rhodopinal (C40H56O2)

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(/C)\CCCC(C)(C)O)/C=O)/C)/C)/C)C

InChI

InChI=1S/C40H56O2/c1-33(2)18-12-20-35(4)22-14-24-36(5)23-13-21-34(3)19-10-11-29-39(32-41)30-16-27-37(6)25-15-26-38(7)28-17-31-40(8,9)42/h10-11,13-16,18-19,21-27,29-30,32,42H,12,17,20,28,31H2,1-9H3/b11-10+,21-13+,24-14+,25-15+,30-16+,34-19+,35-22+,36-23+,37-27+,38-26+,39-29+

InChIKey

GOJQFVQXKNNAAY-XQHLYSSHSA-N

Compound name

(2E,4E,6E,8E,10E,12E,14E)-2-[(1E,3E,5E,7E)-12-hydroxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14,18-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]+	569.43532	233.1
[M+Na]+	591.41726	246.9
[M-H]-	567.42076	233.2
[M+NH4]+	586.46186	244.5
[M+K]+	607.39120	249.0
[M+H-H2O]+	551.42530	233.6
[M+HCOO]-	613.42624	234.3
[M+CH3COO]-	627.44189	256.0
[M+Na-2H]-	589.40271	225.4
[M]+	568.42749	232.3
[M]-	568.42859	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.43532

233.1

[M+Na]+

591.41726

246.9

[M-H]-

567.42076

233.2

[M+NH4]+

586.46186

244.5

[M+K]+

607.39120

249.0

[M+H-H2O]+

551.42530

233.6

[M+HCOO]-

613.42624

234.3

[M+CH3COO]-

627.44189

256.0

[M+Na-2H]-

589.40271

225.4

[M]+

568.42749

232.3

[M]-

568.42859

232.3

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

Rhodopinal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe