Compound np-014114 (C20H30O4)

Structural Information

Molecular Formula

SMILES

C[C@]12CCCC(C1CCC(=C)[C@@H]2C/C=C(\CO)/C(=O)C(=O)O)(C)C

InChI

InChI=1S/C20H30O4/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14(12-21)17(22)18(23)24/h7,15-16,21H,1,5-6,8-12H2,2-4H3,(H,23,24)/b14-7+/t15-,16?,20+/m0/s1

InChIKey

JATLKGIQGCADFB-ABROWSKNSA-N

Compound name

(E)-5-[(1S,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-(hydroxymethyl)-2-oxopent-3-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]+	335.221696	180.2
[M+Na]+	357.203638	183.4
[M-H]-	333.207144	180.0
[M+NH4]+	352.248243	197.4
[M+K]+	373.177578	179.5
[M+H-H2O]+	317.211680	176.3
[M+HCOO]-	379.212621	189.0
[M+CH3COO]-	393.228271	208.7
[M+Na-2H]-	355.189086	177.5
[M]+	334.21387142	175.0
[M]-	334.21496858	175.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.221696

180.2

[M+Na]+

357.203638

183.4

[M-H]-

333.207144

180.0

[M+NH4]+

352.248243

197.4

[M+K]+

373.177578

179.5

[M+H-H2O]+

317.211680

176.3

[M+HCOO]-

379.212621

189.0

[M+CH3COO]-

393.228271

208.7

[M+Na-2H]-

355.189086

177.5

[M]+

334.21387142

175.0

[M]-

334.21496858

175.0

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

Compound np-014114

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe