PubChemLite - Eiseniachloride c (C20H29ClO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H29ClO3/c1-2-18-16-14-17(21)20(23)15(16)12-10-8-6-4-3-5-7-9-11-13-19(22)24-18/h4-7,10,12,15-18,20,23H,2-3,8-9,11,13-14H2,1H3/b6-4-,7-5-,12-10-/t15-,16+,17+,18-,20+/m0/s1

InChIKey

XSVVTBMSEOBKQC-UFMICMNASA-N

Compound name

(1R,2S,8Z,11Z,14Z,16S,17R,18R)-18-chloro-2-ethyl-17-hydroxy-3-oxabicyclo[14.3.0]nonadeca-8,11,14-trien-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]+	353.18778	184.2
[M+Na]+	375.16972	189.4
[M-H]-	351.17322	186.4
[M+NH4]+	370.21432	196.3
[M+K]+	391.14366	185.5
[M+H-H2O]+	335.17776	182.7
[M+HCOO]-	397.17870	193.5
[M+CH3COO]-	411.19435	201.3
[M+Na-2H]-	373.15517	181.2
[M]+	352.17995	179.0
[M]-	352.18105	179.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18778

184.2

[M+Na]+

375.16972

189.4

[M-H]-

351.17322

186.4

[M+NH4]+

370.21432

196.3

[M+K]+

391.14366

185.5

[M+H-H2O]+

335.17776

182.7

[M+HCOO]-

397.17870

193.5

[M+CH3COO]-

411.19435

201.3

[M+Na-2H]-

373.15517

181.2

[M]+

352.17995

179.0

[M]-

352.18105

179.0

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

Eiseniachloride c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe