PubChemLite - Cinerin ii (C21H28O5)

Structural Information

Molecular Formula

SMILES

C/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/C21H28O5/c1-7-8-9-14-13(3)17(11-16(14)22)26-20(24)18-15(21(18,4)5)10-12(2)19(23)25-6/h7-8,10,15,17-18H,9,11H2,1-6H3/b8-7-,12-10+/t15-,17+,18+/m1/s1

InChIKey

SHCRDCOTRILILT-WOBDGSLYSA-N

Compound name

[(1S)-3-[(Z)-but-2-enyl]-2-methyl-4-oxocyclopent-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]+	361.20094	180.0
[M+Na]+	383.18288	188.8
[M-H]-	359.18638	187.5
[M+NH4]+	378.22748	192.6
[M+K]+	399.15682	184.5
[M+H-H2O]+	343.19092	176.1
[M+HCOO]-	405.19186	198.5
[M+CH3COO]-	419.20751	219.3
[M+Na-2H]-	381.16833	175.2
[M]+	360.19311	188.8
[M]-	360.19421	188.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.20094

180.0

[M+Na]+

383.18288

188.8

[M-H]-

359.18638

187.5

[M+NH4]+

378.22748

192.6

[M+K]+

399.15682

184.5

[M+H-H2O]+

343.19092

176.1

[M+HCOO]-

405.19186

198.5

[M+CH3COO]-

419.20751

219.3

[M+Na-2H]-

381.16833

175.2

[M]+

360.19311

188.8

[M]-

360.19421

188.8

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

Cinerin ii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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