PubChemLite - Chlorovulone i (C21H29ClO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@]\1(C=C(C(=O)/C1=C/C=C\CCCC(=O)OC)Cl)O

InChI

InChI=1S/C21H29ClO4/c1-3-4-5-6-9-12-15-21(25)16-18(22)20(24)17(21)13-10-7-8-11-14-19(23)26-2/h7,9-10,12-13,16,25H,3-6,8,11,14-15H2,1-2H3/b10-7-,12-9-,17-13-/t21-/m1/s1

InChIKey

CTIZPKYMYVPNGA-DJKWDOPVSA-N

Compound name

methyl (Z,7E)-7-[(2R)-4-chloro-2-hydroxy-2-[(Z)-oct-2-enyl]-5-oxocyclopent-3-en-1-ylidene]hept-5-enoate

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]+	381.18273	192.0
[M+Na]+	403.16467	198.5
[M-H]-	379.16817	193.2
[M+NH4]+	398.20927	208.5
[M+K]+	419.13861	190.8
[M+H-H2O]+	363.17271	187.8
[M+HCOO]-	425.17365	206.7
[M+CH3COO]-	439.18930	213.9
[M+Na-2H]-	401.15012	188.5
[M]+	380.17490	198.4
[M]-	380.17600	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.18273

192.0

[M+Na]+

403.16467

198.5

[M-H]-

379.16817

193.2

[M+NH4]+

398.20927

208.5

[M+K]+

419.13861

190.8

[M+H-H2O]+

363.17271

187.8

[M+HCOO]-

425.17365

206.7

[M+CH3COO]-

439.18930

213.9

[M+Na-2H]-

401.15012

188.5

[M]+

380.17490

198.4

[M]-

380.17600

198.4

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

Chlorovulone i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe