PubChemLite - Cyano-isopropyl-(methoxymethyl)-methyl-[?]carboxylic acid (C21H29NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H29NO3/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/h7,12-16H,5-6,8-9,11H2,1-4H3,(H,23,24)/t13?,14?,15?,16?,19-,20+,21?/m0/s1

InChIKey

RMDJYGZSXPCENQ-FZXDZONQSA-N

Compound name

(2R,9S)-9-cyano-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]+	344.22203	187.1
[M+Na]+	366.20397	198.6
[M-H]-	342.20747	190.5
[M+NH4]+	361.24857	211.9
[M+K]+	382.17791	186.5
[M+H-H2O]+	326.21201	178.4
[M+HCOO]-	388.21295	197.4
[M+CH3COO]-	402.22860	222.4
[M+Na-2H]-	364.18942	185.3
[M]+	343.21420	184.1
[M]-	343.21530	184.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.22203

187.1

[M+Na]+

366.20397

198.6

[M-H]-

342.20747

190.5

[M+NH4]+

361.24857

211.9

[M+K]+

382.17791

186.5

[M+H-H2O]+

326.21201

178.4

[M+HCOO]-

388.21295

197.4

[M+CH3COO]-

402.22860

222.4

[M+Na-2H]-

364.18942

185.3

[M]+

343.21420

184.1

[M]-

343.21530

184.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe