(11r)-hydroxymethyl carlactonoate (C20H26O6)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C\O[C@H]2C=C(C(=O)O2)C)/C(=O)OCO

InChI

InChI=1S/C20H26O6/c1-13-6-5-9-20(3,4)16(13)8-7-15(19(23)25-12-21)11-24-17-10-14(2)18(22)26-17/h7-8,10-11,17,21H,5-6,9,12H2,1-4H3/b8-7+,15-11+/t17-/m1/s1

InChIKey

VMHHKWXZZUOHAX-UYNHAXNCSA-N

Compound name

hydroxymethyl (E,2E)-2-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]oxymethylidene]-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-enoate

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]+	363.180216	184.3
[M+Na]+	385.162158	189.7
[M-H]-	361.165664	189.8
[M+NH4]+	380.206763	198.8
[M+K]+	401.136098	187.8
[M+H-H2O]+	345.170200	178.9
[M+HCOO]-	407.171141	200.7
[M+CH3COO]-	421.186791	212.2
[M+Na-2H]-	383.147606	181.5
[M]+	362.17239142	187.2
[M]-	362.17348858	187.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.180216

184.3

[M+Na]+

385.162158

189.7

[M-H]-

361.165664

189.8

[M+NH4]+

380.206763

198.8

[M+K]+

401.136098

187.8

[M+H-H2O]+

345.170200

178.9

[M+HCOO]-

407.171141

200.7

[M+CH3COO]-

421.186791

212.2

[M+Na-2H]-

383.147606

181.5

[M]+

362.17239142

187.2

[M]-

362.17348858

187.2

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

(11r)-hydroxymethyl carlactonoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe