PubChemLite - 2-octaprenyl-6-hydroxyphenol (C46H70O2)

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

InChI

InChI=1S/C46H70O2/c1-36(2)18-10-19-37(3)20-11-21-38(4)22-12-23-39(5)24-13-25-40(6)26-14-27-41(7)28-15-29-42(8)30-16-31-43(9)34-35-44-32-17-33-45(47)46(44)48/h17-18,20,22,24,26,28,30,32-34,47-48H,10-16,19,21,23,25,27,29,31,35H2,1-9H3/b37-20+,38-22+,39-24+,40-26+,41-28+,42-30+,43-34+

InChIKey

YNPGYMZVNLIZLD-BQFKTQOQSA-N

Compound name

3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]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]+	655.54488	247.2
[M+Na]+	677.52682	259.3
[M-H]-	653.53032	242.1
[M+NH4]+	672.57142	255.5
[M+K]+	693.50076	262.0
[M+H-H2O]+	637.53486	249.7
[M+HCOO]-	699.53580	243.4
[M+CH3COO]-	713.55145	275.9
[M+Na-2H]-	675.51227	236.4
[M]+	654.53705	244.8
[M]-	654.53815	244.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.54488

247.2

[M+Na]+

677.52682

259.3

[M-H]-

653.53032

242.1

[M+NH4]+

672.57142

255.5

[M+K]+

693.50076

262.0

[M+H-H2O]+

637.53486

249.7

[M+HCOO]-

699.53580

243.4

[M+CH3COO]-

713.55145

275.9

[M+Na-2H]-

675.51227

236.4

[M]+

654.53705

244.8

[M]-

654.53815

244.8

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

2-octaprenyl-6-hydroxyphenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe