PubChemLite - Egregiachloride a (C18H27ClO3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]([C@@H]1C[C@H]2[C@@H]([C@H]1/C=C\C/C=C\CCCCC(=O)O)O2)Cl

InChI

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

InChIKey

BUSAMCWWFKPNGV-SOVGUPCDSA-N

Compound name

(6Z,9Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-chloropropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]deca-6,9-dienoic acid

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	178.2
[M+Na]+	349.15412	185.1
[M-H]-	325.15762	181.3
[M+NH4]+	344.19872	189.5
[M+K]+	365.12806	178.3
[M+H-H2O]+	309.16216	173.1
[M+HCOO]-	371.16310	189.5
[M+CH3COO]-	385.17875	208.6
[M+Na-2H]-	347.13957	176.1
[M]+	326.16435	185.1
[M]-	326.16545	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

327.17218

178.2

[M+Na]+

349.15412

185.1

[M-H]-

325.15762

181.3

[M+NH4]+

344.19872

189.5

[M+K]+

365.12806

178.3

[M+H-H2O]+

309.16216

173.1

[M+HCOO]-

371.16310

189.5

[M+CH3COO]-

385.17875

208.6

[M+Na-2H]-

347.13957

176.1

[M]+

326.16435

185.1

[M]-

326.16545

185.1

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

Egregiachloride a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe