PubChemLite - 3-methyl-2-butenyl-(-)-piperitol (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(C)/C=C\OC1=C(C=C(C=C1)C2C3COC(C3CO2)C4=CC5=C(C=C4)OCO5)OC

InChI

InChI=1S/C25H28O6/c1-15(2)8-9-27-20-6-4-16(10-22(20)26-3)24-18-12-29-25(19(18)13-28-24)17-5-7-21-23(11-17)31-14-30-21/h4-11,15,18-19,24-25H,12-14H2,1-3H3/b9-8-

InChIKey

NXUQPWMHPDPMCA-HJWRWDBZSA-N

Compound name

5-[6-[3-methoxy-4-[(Z)-3-methylbut-1-enoxy]phenyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]furan-3-yl]-1,3-benzodioxole

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]+	425.19588	201.5
[M+Na]+	447.17782	207.1
[M-H]-	423.18132	215.4
[M+NH4]+	442.22242	213.2
[M+K]+	463.15176	207.8
[M+H-H2O]+	407.18586	198.5
[M+HCOO]-	469.18680	215.8
[M+CH3COO]-	483.20245	211.7
[M+Na-2H]-	445.16327	197.4
[M]+	424.18805	207.6
[M]-	424.18915	207.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

201.5

[M+Na]+

447.17782

207.1

[M-H]-

423.18132

215.4

[M+NH4]+

442.22242

213.2

[M+K]+

463.15176

207.8

[M+H-H2O]+

407.18586

198.5

[M+HCOO]-

469.18680

215.8

[M+CH3COO]-

483.20245

211.7

[M+Na-2H]-

445.16327

197.4

[M]+

424.18805

207.6

[M]-

424.18915

207.6

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

3-methyl-2-butenyl-(-)-piperitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe