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

cis-[(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]+	319.190376	169.8
[M+Na]+	341.172318	179.0
[M-H]-	317.175824	176.2
[M+NH4]+	336.216923	183.4
[M+K]+	357.146258	173.9
[M+H-H2O]+	301.180360	166.1
[M+HCOO]-	363.181301	188.1
[M+CH3COO]-	377.196951	210.5
[M+Na-2H]-	339.157766	166.4
[M]+	318.18255142	176.1
[M]-	318.18364858	176.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

319.190376

169.8

[M+Na]+

341.172318

179.0

[M-H]-

317.175824

176.2

[M+NH4]+

336.216923

183.4

[M+K]+

357.146258

173.9

[M+H-H2O]+

301.180360

166.1

[M+HCOO]-

363.181301

188.1

[M+CH3COO]-

377.196951

210.5

[M+Na-2H]-

339.157766

166.4

[M]+

318.18255142

176.1

[M]-

318.18364858

176.1

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