PubChemLite - Qvwadkxxjxpcdq-raetwkfmsa-n (C18H30O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H30O4/c1-2-16-14-12-15(19)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

QVWADKXXJXPCDQ-RAETWKFMSA-N

Compound name

(Z)-10-[(1R,3S,4R,6R,7S)-3-ethyl-6-hydroxy-2-oxabicyclo[2.2.1]heptan-7-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	181.2
[M+Na]+	333.20364	185.1
[M-H]-	309.20714	180.7
[M+NH4]+	328.24824	198.7
[M+K]+	349.17758	181.6
[M+H-H2O]+	293.21168	177.0
[M+HCOO]-	355.21262	195.5
[M+CH3COO]-	369.22827	203.6
[M+Na-2H]-	331.18909	178.2
[M]+	310.21387	183.8
[M]-	310.21497	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

311.22170

181.2

[M+Na]+

333.20364

185.1

[M-H]-

309.20714

180.7

[M+NH4]+

328.24824

198.7

[M+K]+

349.17758

181.6

[M+H-H2O]+

293.21168

177.0

[M+HCOO]-

355.21262

195.5

[M+CH3COO]-

369.22827

203.6

[M+Na-2H]-

331.18909

178.2

[M]+

310.21387

183.8

[M]-

310.21497

183.8

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

Qvwadkxxjxpcdq-raetwkfmsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe