PubChemLite - Valenciachrome (C27H40O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C/C=C(\C)/C=C/C=C(/C)\C1C=C2C(CC(CC2(O1)C)O)(C)C)/CCCO

InChI

InChI=1S/C27H40O3/c1-20(11-7-8-12-21(2)14-10-16-28)13-9-15-22(3)24-17-25-26(4,5)18-23(29)19-27(25,6)30-24/h7-9,11-13,15,17,23-24,28-29H,10,14,16,18-19H2,1-6H3/b8-7-,13-9+,20-11+,21-12+,22-15-

InChIKey

SMTGOURXPBLNQN-IOCJBXAWSA-N

Compound name

2-[(2Z,4E,6E,8Z,10E)-14-hydroxy-6,11-dimethyltetradeca-2,4,6,8,10-pentaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol

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]+	413.30504	208.4
[M+Na]+	435.28698	214.0
[M+NH4]+	430.33158	214.9
[M+K]+	451.26092	205.9
[M-H]-	411.29048	207.5
[M+Na-2H]-	433.27243	207.4
[M]+	412.29721	208.7
[M]-	412.29831	208.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.30504

208.4

[M+Na]+

435.28698

214.0

[M+NH4]+

430.33158

214.9

[M+K]+

451.26092

205.9

[M-H]-

411.29048

207.5

[M+Na-2H]-

433.27243

207.4

[M]+

412.29721

208.7

[M]-

412.29831

208.7

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

Valenciachrome

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe