PubChemLite - Nsc406630 (C20H30O4)

Structural Information

Molecular Formula

SMILES

CC(C)C12CC[C@]3(C(=C1)CC[C@@H]4[C@@]3(CCC[C@@]4(C)C(=O)O)C)OO2

InChI

InChI=1S/C20H30O4/c1-13(2)19-10-11-20(24-23-19)14(12-19)6-7-15-17(3,16(21)22)8-5-9-18(15,20)4/h12-13,15H,5-11H2,1-4H3,(H,21,22)/t15-,17+,18-,19?,20+/m0/s1

InChIKey

OOHFJWCHEFCJDC-ABDCUJEXSA-N

Compound name

(1R,2S,6R,7R)-2,6-dimethyl-12-propan-2-yl-13,14-dioxatetracyclo[10.2.2.01,10.02,7]hexadec-10-ene-6-carboxylic 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]+	335.22170	177.1
[M+Na]+	357.20364	180.2
[M-H]-	333.20714	175.6
[M+NH4]+	352.24824	199.5
[M+K]+	373.17758	179.0
[M+H-H2O]+	317.21168	168.0
[M+HCOO]-	379.21262	176.1
[M+CH3COO]-	393.22827	183.9
[M+Na-2H]-	355.18909	185.4
[M]+	334.21387	177.1
[M]-	334.21497	177.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.22170

177.1

[M+Na]+

357.20364

180.2

[M-H]-

333.20714

175.6

[M+NH4]+

352.24824

199.5

[M+K]+

373.17758

179.0

[M+H-H2O]+

317.21168

168.0

[M+HCOO]-

379.21262

176.1

[M+CH3COO]-

393.22827

183.9

[M+Na-2H]-

355.18909

185.4

[M]+

334.21387

177.1

[M]-

334.21497

177.1

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

Nsc406630

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe