PubChemLite - Cyano-isopropyl-methyl-(propoxymethyl)[?]carboxylic acid (C23H33NO3)

Structural Information

Molecular Formula

SMILES

CCCOC[C@@]12CC3C(CCC3[C@@]4(C1(C(=CC2C4)C(C)C)C(=O)O)C#N)C

InChI

InChI=1S/C23H33NO3/c1-5-8-27-13-22-11-17-15(4)6-7-18(17)21(12-24)10-16(22)9-19(14(2)3)23(21,22)20(25)26/h9,14-18H,5-8,10-11,13H2,1-4H3,(H,25,26)/t15?,16?,17?,18?,21-,22+,23?/m0/s1

InChIKey

KTOIBDJFGACHCW-CTKMSWRWSA-N

Compound name

(2R,9S)-9-cyano-5-methyl-13-propan-2-yl-2-(propoxymethyl)tetracyclo[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]+	372.25331	194.6
[M+Na]+	394.23525	205.3
[M-H]-	370.23875	197.7
[M+NH4]+	389.27985	218.4
[M+K]+	410.20919	192.9
[M+H-H2O]+	354.24329	185.7
[M+HCOO]-	416.24423	204.3
[M+CH3COO]-	430.25988	227.5
[M+Na-2H]-	392.22070	192.0
[M]+	371.24548	192.2
[M]-	371.24658	192.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.25331

194.6

[M+Na]+

394.23525

205.3

[M-H]-

370.23875

197.7

[M+NH4]+

389.27985

218.4

[M+K]+

410.20919

192.9

[M+H-H2O]+

354.24329

185.7

[M+HCOO]-

416.24423

204.3

[M+CH3COO]-

430.25988

227.5

[M+Na-2H]-

392.22070

192.0

[M]+

371.24548

192.2

[M]-

371.24658

192.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe