PubChemLite - 3,3'-dihydroxyisorenieratene (C40H48O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=C(C=C2C)O)C)C)\C)\C)/C)/C)C)C)O

InChI

InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

InChIKey

FWOPDDPAGBEMTG-QISQUURKSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,3,5-trimethylphenol

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]+	561.37268	241.9
[M+Na]+	583.35462	245.7
[M-H]-	559.35812	244.3
[M+NH4]+	578.39922	246.4
[M+K]+	599.32856	233.3
[M+H-H2O]+	543.36266	233.8
[M+HCOO]-	605.36360	252.7
[M+CH3COO]-	619.37925	259.1
[M+Na-2H]-	581.34007	226.3
[M]+	560.36485	243.1
[M]-	560.36595	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.37268

241.9

[M+Na]+

583.35462

245.7

[M-H]-

559.35812

244.3

[M+NH4]+

578.39922

246.4

[M+K]+

599.32856

233.3

[M+H-H2O]+

543.36266

233.8

[M+HCOO]-

605.36360

252.7

[M+CH3COO]-

619.37925

259.1

[M+Na-2H]-

581.34007

226.3

[M]+

560.36485

243.1

[M]-

560.36595

243.1

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

3,3'-dihydroxyisorenieratene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe