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

cis-[(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]+	375.216596	184.2
[M+Na]+	397.198538	192.5
[M-H]-	373.202044	191.5
[M+NH4]+	392.243143	196.2
[M+K]+	413.172478	188.0
[M+H-H2O]+	357.206580	180.2
[M+HCOO]-	419.207521	202.4
[M+CH3COO]-	433.223171	222.1
[M+Na-2H]-	395.183986	179.0
[M]+	374.20877142	193.3
[M]-	374.20986858	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

375.216596

184.2

[M+Na]+

397.198538

192.5

[M-H]-

373.202044

191.5

[M+NH4]+

392.243143

196.2

[M+K]+

413.172478

188.0

[M+H-H2O]+

357.206580

180.2

[M+HCOO]-

419.207521

202.4

[M+CH3COO]-

433.223171

222.1

[M+Na-2H]-

395.183986

179.0

[M]+

374.20877142

193.3

[M]-

374.20986858

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

Patent stripe