PubChemLite - 2-nonaprenylphenol (C51H78O)

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

InChI

InChI=1S/C51H78O/c1-41(2)21-13-22-42(3)23-14-24-43(4)25-15-26-44(5)27-16-28-45(6)29-17-30-46(7)31-18-32-47(8)33-19-34-48(9)35-20-36-49(10)39-40-50-37-11-12-38-51(50)52/h11-12,21,23,25,27,29,31,33,35,37-39,52H,13-20,22,24,26,28,30,32,34,36,40H2,1-10H3/b42-23+,43-25+,44-27+,45-29+,46-31+,47-33+,48-35+,49-39+

InChIKey

MQWDEJWAPBLVSY-SSRAZKMSSA-N

Compound name

2-[(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]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]+	707.61258	257.7
[M+Na]+	729.59452	271.7
[M-H]-	705.59802	252.5
[M+NH4]+	724.63912	269.1
[M+K]+	745.56846	276.1
[M+H-H2O]+	689.60256	261.5
[M+HCOO]-	751.60350	252.2
[M+CH3COO]-	765.61915	287.9
[M+Na-2H]-	727.57997	247.5
[M]+	706.60475	256.5
[M]-	706.60585	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

707.61258

257.7

[M+Na]+

729.59452

271.7

[M-H]-

705.59802

252.5

[M+NH4]+

724.63912

269.1

[M+K]+

745.56846

276.1

[M+H-H2O]+

689.60256

261.5

[M+HCOO]-

751.60350

252.2

[M+CH3COO]-

765.61915

287.9

[M+Na-2H]-

727.57997

247.5

[M]+

706.60475

256.5

[M]-

706.60585

256.5

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

2-nonaprenylphenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe