PubChemLite - Hydroxyphytofluene (C40H64O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H64O/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/h11-12,15,19-21,24-27,30,41H,13-14,16-18,22-23,28-29,31-32H2,1-10H3/b12-11+,24-15+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

InChIKey

CQOHINZSZJTFLS-FEBKVIDOSA-N

Compound name

(6E,10E,12E,14E,16E,18E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,10,12,14,16,18,22,26,30-nonaen-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]+	561.50298	237.2
[M+Na]+	583.48492	249.2
[M-H]-	559.48842	233.6
[M+NH4]+	578.52952	246.5
[M+K]+	599.45886	253.1
[M+H-H2O]+	543.49296	237.4
[M+HCOO]-	605.49390	235.1
[M+CH3COO]-	619.50955	259.1
[M+Na-2H]-	581.47037	228.0
[M]+	560.49515	237.1
[M]-	560.49625	237.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.50298

237.2

[M+Na]+

583.48492

249.2

[M-H]-

559.48842

233.6

[M+NH4]+

578.52952

246.5

[M+K]+

599.45886

253.1

[M+H-H2O]+

543.49296

237.4

[M+HCOO]-

605.49390

235.1

[M+CH3COO]-

619.50955

259.1

[M+Na-2H]-

581.47037

228.0

[M]+

560.49515

237.1

[M]-

560.49625

237.1

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

Hydroxyphytofluene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe