PubChemLite - 2-octaprenylphenol (C46H70O)

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=CC=CC=C1O)/C)/C)/C)/C)/C)/C)/C)C

InChI

InChI=1S/C46H70O/c1-37(2)19-12-20-38(3)21-13-22-39(4)23-14-24-40(5)25-15-26-41(6)27-16-28-42(7)29-17-30-43(8)31-18-32-44(9)35-36-45-33-10-11-34-46(45)47/h10-11,19,21,23,25,27,29,31,33-35,47H,12-18,20,22,24,26,28,30,32,36H2,1-9H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-35+

InChIKey

VUNQJPPPTJIREN-CMAXTTDKSA-N

Compound name

2-[(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]phenol

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]+	639.54994	245.5
[M+Na]+	661.53188	259.2
[M-H]-	637.53538	239.7
[M+NH4]+	656.57648	255.1
[M+K]+	677.50582	261.5
[M+H-H2O]+	621.53992	249.2
[M+HCOO]-	683.54086	243.3
[M+CH3COO]-	697.55651	275.0
[M+Na-2H]-	659.51733	235.9
[M]+	638.54211	244.4
[M]-	638.54321	244.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.54994

245.5

[M+Na]+

661.53188

259.2

[M-H]-

637.53538

239.7

[M+NH4]+

656.57648

255.1

[M+K]+

677.50582

261.5

[M+H-H2O]+

621.53992

249.2

[M+HCOO]-

683.54086

243.3

[M+CH3COO]-

697.55651

275.0

[M+Na-2H]-

659.51733

235.9

[M]+

638.54211

244.4

[M]-

638.54321

244.4

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

2-octaprenylphenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe