PubChemLite - Jasmolin ii (C22H30O5)

Structural Information

Molecular Formula

SMILES

CC/C=C\CC1=C([C@H](CC1=O)OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(\C)/C(=O)OC)C

InChI

InChI=1S/C22H30O5/c1-7-8-9-10-15-14(3)18(12-17(15)23)27-21(25)19-16(22(19,4)5)11-13(2)20(24)26-6/h8-9,11,16,18-19H,7,10,12H2,1-6H3/b9-8-,13-11+/t16-,18+,19+/m1/s1

InChIKey

WKNSDDMJXANVMK-XIGJTORUSA-N

Compound name

[(1S)-2-methyl-4-oxo-3-[(Z)-pent-2-enyl]cyclopent-2-en-1-yl] (1R,3R)-3-[(E)-3-methoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

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]+	375.21660	184.2
[M+Na]+	397.19854	192.5
[M-H]-	373.20204	191.5
[M+NH4]+	392.24314	196.2
[M+K]+	413.17248	188.0
[M+H-H2O]+	357.20658	180.2
[M+HCOO]-	419.20752	202.4
[M+CH3COO]-	433.22317	222.1
[M+Na-2H]-	395.18399	179.0
[M]+	374.20877	193.3
[M]-	374.20987	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.21660

184.2

[M+Na]+

397.19854

192.5

[M-H]-

373.20204

191.5

[M+NH4]+

392.24314

196.2

[M+K]+

413.17248

188.0

[M+H-H2O]+

357.20658

180.2

[M+HCOO]-

419.20752

202.4

[M+CH3COO]-

433.22317

222.1

[M+Na-2H]-

395.18399

179.0

[M]+

374.20877

193.3

[M]-

374.20987

193.3

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

Jasmolin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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