PubChemLite - Umhmxtxoivykoo-rlhiqttisa-n (C18H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H30O4/c1-2-15(19)14-12-16-18(22-16)13(14)10-8-6-4-3-5-7-9-11-17(20)21/h8,10,13-16,18-19H,2-7,9,11-12H2,1H3,(H,20,21)/b10-8-/t13-,14+,15-,16-,18+/m0/s1

InChIKey

UMHMXTXOIVYKOO-RLHIQTTISA-N

Compound name

(Z)-10-[(1R,2S,3R,5S)-3-[(1S)-1-hydroxypropyl]-6-oxabicyclo[3.1.0]hexan-2-yl]dec-9-enoic 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]+	311.22170	175.3
[M+Na]+	333.20364	180.8
[M-H]-	309.20714	177.2
[M+NH4]+	328.24824	185.8
[M+K]+	349.17758	176.1
[M+H-H2O]+	293.21168	169.7
[M+HCOO]-	355.21262	189.6
[M+CH3COO]-	369.22827	206.2
[M+Na-2H]-	331.18909	173.6
[M]+	310.21387	181.0
[M]-	310.21497	181.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.22170

175.3

[M+Na]+

333.20364

180.8

[M-H]-

309.20714

177.2

[M+NH4]+

328.24824

185.8

[M+K]+

349.17758

176.1

[M+H-H2O]+

293.21168

169.7

[M+HCOO]-

355.21262

189.6

[M+CH3COO]-

369.22827

206.2

[M+Na-2H]-

331.18909

173.6

[M]+

310.21387

181.0

[M]-

310.21497

181.0

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

Umhmxtxoivykoo-rlhiqttisa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe