PubChemLite - Ns00117530 (C19H26O4)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]2[C@H](C2(C)C)/C=C(/C)\CO)CC=C

InChI

InChI=1S/C19H26O4/c1-6-7-13-12(3)16(9-15(13)21)23-18(22)17-14(19(17,4)5)8-11(2)10-20/h6,8,14,16-17,20H,1,7,9-10H2,2-5H3/b11-8-/t14-,16+,17+/m1/s1

InChIKey

MNORPVXFVXBESV-ZOIXOLGDSA-N

Compound name

[(1S)-2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl] (1R,3R)-3-[(Z)-3-hydroxy-2-methylprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

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]+	319.19038	175.4
[M+Na]+	341.17232	185.5
[M+NH4]+	336.21692	182.4
[M+K]+	357.14626	182.1
[M-H]-	317.17582	182.3
[M+Na-2H]-	339.15777	180.0
[M]+	318.18255	179.7
[M]-	318.18365	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.19038

175.4

[M+Na]+

341.17232

185.5

[M+NH4]+

336.21692

182.4

[M+K]+

357.14626

182.1

[M-H]-

317.17582

182.3

[M+Na-2H]-

339.15777

180.0

[M]+

318.18255

179.7

[M]-

318.18365

179.7

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

Ns00117530

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe