PubChemLite - (+)-bornyl piperate (C22H26O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)/C=C/C=C/C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H26O4/c1-21(2)16-10-11-22(21,3)19(13-16)26-20(23)7-5-4-6-15-8-9-17-18(12-15)25-14-24-17/h4-9,12,16,19H,10-11,13-14H2,1-3H3/b6-4+,7-5+/t16-,19+,22+/m0/s1

InChIKey

PRQIQLZCTBYMPT-MLARAPGSSA-N

Compound name

[(1S,2R,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate

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]+	355.19038	187.0
[M+Na]+	377.17232	194.2
[M-H]-	353.17582	194.9
[M+NH4]+	372.21692	209.1
[M+K]+	393.14626	191.0
[M+H-H2O]+	337.18036	184.0
[M+HCOO]-	399.18130	202.8
[M+CH3COO]-	413.19695	211.9
[M+Na-2H]-	375.15777	186.4
[M]+	354.18255	190.7
[M]-	354.18365	190.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.19038

187.0

[M+Na]+

377.17232

194.2

[M-H]-

353.17582

194.9

[M+NH4]+

372.21692

209.1

[M+K]+

393.14626

191.0

[M+H-H2O]+

337.18036

184.0

[M+HCOO]-

399.18130

202.8

[M+CH3COO]-

413.19695

211.9

[M+Na-2H]-

375.15777

186.4

[M]+

354.18255

190.7

[M]-

354.18365

190.7

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

(+)-bornyl piperate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe