PubChemLite - 3,4-didehydrorhodopin (C40H56O)

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

InChI

InChI=1S/C40H56O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-21,23-31,41H,13,22,32H2,1-10H3/b12-11+,23-14+,24-15+,28-16+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

YNXUITAACINYQG-VWQKURAKSA-N

Compound name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,30-tridecaen-2-ol

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]+	553.44038	229.8
[M+Na]+	575.42232	236.6
[M+NH4]+	570.46692	232.4
[M+K]+	591.39626	234.0
[M-H]-	551.42582	226.2
[M+Na-2H]-	573.40777	234.4
[M]+	552.43255	229.9
[M]-	552.43365	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.44038

229.8

[M+Na]+

575.42232

236.6

[M+NH4]+

570.46692

232.4

[M+K]+

591.39626

234.0

[M-H]-

551.42582

226.2

[M+Na-2H]-

573.40777

234.4

[M]+

552.43255

229.9

[M]-

552.43365

229.9

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

3,4-didehydrorhodopin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe