PubChemLite - Urushiol dimer (C42H58O4)

Structural Information

Molecular Formula

SMILES

C/C=C\C=C\C=C/CCCCCCCCC1=C(C(=CC(=C1)C(CCCCCCCC2=C(C(=CC=C2)O)O)/C=C/C=C/C=C\C)O)O

InChI

InChI=1S/C42H58O4/c1-3-5-7-9-10-11-12-13-14-15-16-19-25-30-37-33-38(34-40(44)42(37)46)35(27-22-18-8-6-4-2)28-23-20-17-21-24-29-36-31-26-32-39(43)41(36)45/h3-11,18,22,26-27,31-35,43-46H,12-17,19-21,23-25,28-30H2,1-2H3/b5-3-,6-4-,9-7+,11-10-,18-8+,27-22+

InChIKey

RRISDBXWLOLICW-VXLUQKRESA-N

Compound name

5-[(2Z,4E,6E)-15-(2,3-dihydroxyphenyl)pentadeca-2,4,6-trien-8-yl]-3-[(9Z,11E,13Z)-pentadeca-9,11,13-trienyl]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]+	627.44081	272.1
[M+Na]+	649.42275	279.8
[M+NH4]+	644.46735	247.5
[M+K]+	665.39669	253.3
[M-H]-	625.42625	271.5
[M+Na-2H]-	647.40820	270.1
[M]+	626.43298	272.5
[M]-	626.43408	272.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.44081

272.1

[M+Na]+

649.42275

279.8

[M+NH4]+

644.46735

247.5

[M+K]+

665.39669

253.3

[M-H]-

625.42625

271.5

[M+Na-2H]-

647.40820

270.1

[M]+

626.43298

272.5

[M]-

626.43408

272.5

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

Urushiol dimer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe