PubChemLite - 3-(all-trans-nonaprenyl)benzene-1,2-diol (C51H78O2)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC=C1)O)O)/C)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C51H78O2/c1-40(2)20-11-21-41(3)22-12-23-42(4)24-13-25-43(5)26-14-27-44(6)28-15-29-45(7)30-16-31-46(8)32-17-33-47(9)34-18-35-48(10)38-39-49-36-19-37-50(52)51(49)53/h19-20,22,24,26,28,30,32,34,36-38,52-53H,11-18,21,23,25,27,29,31,33,35,39H2,1-10H3/b41-22+,42-24+,43-26+,44-28+,45-30+,46-32+,47-34+,48-38+

InChIKey

PKYZMVIVZPJXFM-XBVQZQHUSA-N

Compound name

3-[(2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl]benzene-1,2-diol

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]+	723.60744	259.2
[M+Na]+	745.58938	271.5
[M-H]-	721.59288	254.6
[M+NH4]+	740.63398	269.3
[M+K]+	761.56332	276.3
[M+H-H2O]+	705.59742	261.8
[M+HCOO]-	767.59836	252.1
[M+CH3COO]-	781.61401	288.8
[M+Na-2H]-	743.57483	247.8
[M]+	722.59961	256.8
[M]-	722.60071	256.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.60744

259.2

[M+Na]+

745.58938

271.5

[M-H]-

721.59288

254.6

[M+NH4]+

740.63398

269.3

[M+K]+

761.56332

276.3

[M+H-H2O]+

705.59742

261.8

[M+HCOO]-

767.59836

252.1

[M+CH3COO]-

781.61401

288.8

[M+Na-2H]-

743.57483

247.8

[M]+

722.59961

256.8

[M]-

722.60071

256.9

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

3-(all-trans-nonaprenyl)benzene-1,2-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe