Formyl-isopropyl-(methoxymethyl)-methyl-[?]carboxylic acid (C21H30O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2C1C[C@]3(C4C[C@]2(C3(C(=C4)C(C)C)C(=O)O)C=O)COC

InChI

InChI=1S/C21H30O4/c1-12(2)17-7-14-8-19(10-22)16-6-5-13(3)15(16)9-20(14,11-25-4)21(17,19)18(23)24/h7,10,12-16H,5-6,8-9,11H2,1-4H3,(H,23,24)/t13?,14?,15?,16?,19-,20+,21?/m0/s1

InChIKey

YUSMJRZOKQBUQV-FZXDZONQSA-N

Compound name

(2R,9S)-9-formyl-2-(methoxymethyl)-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-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]+	347.221696	186.5
[M+Na]+	369.203638	193.4
[M-H]-	345.207144	189.8
[M+NH4]+	364.248243	213.5
[M+K]+	385.177578	188.4
[M+H-H2O]+	329.211680	184.4
[M+HCOO]-	391.212621	198.9
[M+CH3COO]-	405.228271	213.9
[M+Na-2H]-	367.189086	184.4
[M]+	346.21387142	188.9
[M]-	346.21496858	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.221696

186.5

[M+Na]+

369.203638

193.4

[M-H]-

345.207144

189.8

[M+NH4]+

364.248243

213.5

[M+K]+

385.177578

188.4

[M+H-H2O]+

329.211680

184.4

[M+HCOO]-

391.212621

198.9

[M+CH3COO]-

405.228271

213.9

[M+Na-2H]-

367.189086

184.4

[M]+

346.21387142

188.9

[M]-

346.21496858

188.9

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

Formyl-isopropyl-(methoxymethyl)-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe