PubChemLite - Eiseniachloride a (C18H27ClO3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1[C@@H]2C[C@H]([C@@H]([C@H]2/C=C\C/C=C\CCCCC(=O)O1)O)Cl

InChI

InChI=1S/C18H27ClO3/c1-2-16-14-12-15(19)18(21)13(14)10-8-6-4-3-5-7-9-11-17(20)22-16/h3-4,8,10,13-16,18,21H,2,5-7,9,11-12H2,1H3/b4-3-,10-8-/t13-,14+,15+,16-,18+/m0/s1

InChIKey

ZUMREQQVIGWVIM-ZZIRVTTQSA-N

Compound name

(1R,2S,9Z,12Z,14S,15R,16R)-16-chloro-2-ethyl-15-hydroxy-3-oxabicyclo[12.3.0]heptadeca-9,12-dien-4-one

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]+	327.17218	177.1
[M+Na]+	349.15412	182.6
[M-H]-	325.15762	178.7
[M+NH4]+	344.19872	190.4
[M+K]+	365.12806	179.1
[M+H-H2O]+	309.16216	175.9
[M+HCOO]-	371.16310	186.5
[M+CH3COO]-	385.17875	197.8
[M+Na-2H]-	347.13957	174.5
[M]+	326.16435	172.1
[M]-	326.16545	172.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.17218

177.1

[M+Na]+

349.15412

182.6

[M-H]-

325.15762

178.7

[M+NH4]+

344.19872

190.4

[M+K]+

365.12806

179.1

[M+H-H2O]+

309.16216

175.9

[M+HCOO]-

371.16310

186.5

[M+CH3COO]-

385.17875

197.8

[M+Na-2H]-

347.13957

174.5

[M]+

326.16435

172.1

[M]-

326.16545

172.1

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

Eiseniachloride a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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