PubChemLite - 1220887-84-2 (C27H42O3)

Structural Information

Molecular Formula

SMILES

CCCCCCC(C)(C)C1=CC(=C(C(=C1)OC)[C@@H]2C=C([C@@H]3C[C@H]2C3(C)C)CO)OC

InChI

InChI=1S/C27H42O3/c1-8-9-10-11-12-26(2,3)19-14-23(29-6)25(24(15-19)30-7)20-13-18(17-28)21-16-22(20)27(21,4)5/h13-15,20-22,28H,8-12,16-17H2,1-7H3/t20-,21+,22-/m1/s1

InChIKey

CFMRIVODIXTERW-BHIFYINESA-N

Compound name

[(1R,4R,5R)-4-[2,6-dimethoxy-4-(2-methyloctan-2-yl)phenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol

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]+	415.32068	225.4
[M+Na]+	437.30262	228.5
[M-H]-	413.30612	225.2
[M+NH4]+	432.34722	235.8
[M+K]+	453.27656	227.2
[M+H-H2O]+	397.31066	214.2
[M+HCOO]-	459.31160	232.3
[M+CH3COO]-	473.32725	236.9
[M+Na-2H]-	435.28807	226.5
[M]+	414.31285	243.3
[M]-	414.31395	243.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

225.4

[M+Na]+

437.30262

228.5

[M-H]-

413.30612

225.2

[M+NH4]+

432.34722

235.8

[M+K]+

453.27656

227.2

[M+H-H2O]+

397.31066

214.2

[M+HCOO]-

459.31160

232.3

[M+CH3COO]-

473.32725

236.9

[M+Na-2H]-

435.28807

226.5

[M]+

414.31285

243.3

[M]-

414.31395

243.3

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

1220887-84-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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