PubChemLite - 3-[2,3-dihydroxy-5-[(6e)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(6z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol (C42H58O4)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CCC(C)(C=C)C1=CC(=C(C(=C1)O)O)C2=C(C(=CC(=C2)C(C)(CC/C=C(/C)\CCC=C(C)C)C=C)O)O)/C)C

InChI

InChI=1S/C42H58O4/c1-11-41(9,23-15-21-31(7)19-13-17-29(3)4)33-25-35(39(45)37(43)27-33)36-26-34(28-38(44)40(36)46)42(10,12-2)24-16-22-32(8)20-14-18-30(5)6/h11-12,17-18,21-22,25-28,43-46H,1-2,13-16,19-20,23-24H2,3-10H3/b31-21-,32-22+

InChIKey

FBBLBOYXADGJGC-MXEGIGMXSA-N

Compound name

3-[2,3-dihydroxy-5-[(6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]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	259.4
[M+Na]+	649.42275	258.3
[M-H]-	625.42625	258.0
[M+NH4]+	644.46735	223.7
[M+K]+	665.39669	249.3
[M+H-H2O]+	609.43079	251.6
[M+HCOO]-	671.43173	231.4
[M+CH3COO]-	685.44738	267.6
[M+Na-2H]-	647.40820	246.2
[M]+	626.43298	261.1
[M]-	626.43408	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

627.44081

259.4

[M+Na]+

649.42275

258.3

[M-H]-

625.42625

258.0

[M+NH4]+

644.46735

223.7

[M+K]+

665.39669

249.3

[M+H-H2O]+

609.43079

251.6

[M+HCOO]-

671.43173

231.4

[M+CH3COO]-

685.44738

267.6

[M+Na-2H]-

647.40820

246.2

[M]+

626.43298

261.1

[M]-

626.43408

261.1

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

3-[2,3-dihydroxy-5-[(6e)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]phenyl]-5-[(6z)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]benzene-1,2-diol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe