PubChemLite - Cyano-(isobutoxymethyl)-isopropyl-methyl-[?]carboxylic acid (C24H35NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H35NO3/c1-14(2)11-28-13-23-10-18-16(5)6-7-19(18)22(12-25)9-17(23)8-20(15(3)4)24(22,23)21(26)27/h8,14-19H,6-7,9-11,13H2,1-5H3,(H,26,27)/t16?,17?,18?,19?,22-,23+,24?/m0/s1

InChIKey

FUJUGVFFKAUNNP-RMIXZJQISA-N

Compound name

(2R,9S)-9-cyano-5-methyl-2-(2-methylpropoxymethyl)-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]+	386.26898	199.8
[M+Na]+	408.25092	209.7
[M-H]-	384.25442	202.6
[M+NH4]+	403.29552	222.9
[M+K]+	424.22486	197.6
[M+H-H2O]+	368.25896	191.1
[M+HCOO]-	430.25990	208.1
[M+CH3COO]-	444.27555	230.8
[M+Na-2H]-	406.23637	195.6
[M]+	385.26115	197.0
[M]-	385.26225	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.26898

199.8

[M+Na]+

408.25092

209.7

[M-H]-

384.25442

202.6

[M+NH4]+

403.29552

222.9

[M+K]+

424.22486

197.6

[M+H-H2O]+

368.25896

191.1

[M+HCOO]-

430.25990

208.1

[M+CH3COO]-

444.27555

230.8

[M+Na-2H]-

406.23637

195.6

[M]+

385.26115

197.0

[M]-

385.26225

197.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe