PubChemLite - 3-(all-trans-heptaprenyl)benzene-1,2-diol (C41H62O2)

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

InChI

InChI=1S/C41H62O2/c1-32(2)16-9-17-33(3)18-10-19-34(4)20-11-21-35(5)22-12-23-36(6)24-13-25-37(7)26-14-27-38(8)30-31-39-28-15-29-40(42)41(39)43/h15-16,18,20,22,24,26,28-30,42-43H,9-14,17,19,21,23,25,27,31H2,1-8H3/b33-18+,34-20+,35-22+,36-24+,37-26+,38-30+

InChIKey

OOYKEXOZUBWOSX-NFDZFSPWSA-N

Compound name

3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]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]+	587.48228	234.5
[M+Na]+	609.46422	246.2
[M-H]-	585.46772	228.9
[M+NH4]+	604.50882	240.9
[M+K]+	625.43816	246.8
[M+H-H2O]+	569.47226	252.7
[M+HCOO]-	631.47320	234.0
[M+CH3COO]-	645.48885	262.6
[M+Na-2H]-	607.44967	242.5
[M]+	586.47445	232.2
[M]-	586.47555	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.48228

234.5

[M+Na]+

609.46422

246.2

[M-H]-

585.46772

228.9

[M+NH4]+

604.50882

240.9

[M+K]+

625.43816

246.8

[M+H-H2O]+

569.47226

252.7

[M+HCOO]-

631.47320

234.0

[M+CH3COO]-

645.48885

262.6

[M+Na-2H]-

607.44967

242.5

[M]+

586.47445

232.2

[M]-

586.47555

232.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe