2-heptaprenylphenol (C41H62O)

Structural Information

Molecular Formula

SMILES

CC(=CCC/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

InChI

InChI=1S/C41H62O/c1-33(2)17-11-18-34(3)19-12-20-35(4)21-13-22-36(5)23-14-24-37(6)25-15-26-38(7)27-16-28-39(8)31-32-40-29-9-10-30-41(40)42/h9-10,17,19,21,23,25,27,29-31,42H,11-16,18,20,22,24,26,28,32H2,1-8H3/b34-19+,35-21+,36-23+,37-25+,38-27+,39-31+

InChIKey

CEOQUICSVHNIPJ-CUHBLUQCSA-N

Compound name

2-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]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]+	571.487316	259.1
[M+Na]+	593.469258	254.5
[M-H]-	569.472764	226.2
[M+NH4]+	588.513863	240.3
[M+K]+	609.443198	244.0
[M+H-H2O]+	553.477300	250.2
[M+HCOO]-	615.478241	233.6
[M+CH3COO]-	629.493891	261.8
[M+Na-2H]-	591.454706	241.4
[M]+	570.47949142	231.6
[M]-	570.48058858	231.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.487316

259.1

[M+Na]+

593.469258

254.5

[M-H]-

569.472764

226.2

[M+NH4]+

588.513863

240.3

[M+K]+

609.443198

244.0

[M+H-H2O]+

553.477300

250.2

[M+HCOO]-

615.478241

233.6

[M+CH3COO]-

629.493891

261.8

[M+Na-2H]-

591.454706

241.4

[M]+

570.47949142

231.6

[M]-

570.48058858

231.6

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

2-heptaprenylphenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe