PubChemLite - Butoxymethyl-cyano-isopropyl-methyl-[?]carboxylic acid (C24H35NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H35NO3/c1-5-6-9-28-14-23-12-18-16(4)7-8-19(18)22(13-25)11-17(23)10-20(15(2)3)24(22,23)21(26)27/h10,15-19H,5-9,11-12,14H2,1-4H3,(H,26,27)/t16?,17?,18?,19?,22-,23+,24?/m0/s1

InChIKey

UFPATMBSBDOYME-RMIXZJQISA-N

Compound name

(2R,9S)-2-(butoxymethyl)-9-cyano-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]+	386.26898	198.4
[M+Na]+	408.25092	208.6
[M-H]-	384.25442	201.2
[M+NH4]+	403.29552	221.6
[M+K]+	424.22486	196.0
[M+H-H2O]+	368.25896	189.3
[M+HCOO]-	430.25990	207.7
[M+CH3COO]-	444.27555	230.0
[M+Na-2H]-	406.23637	195.3
[M]+	385.26115	196.2
[M]-	385.26225	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

386.26898

198.4

[M+Na]+

408.25092

208.6

[M-H]-

384.25442

201.2

[M+NH4]+

403.29552

221.6

[M+K]+

424.22486

196.0

[M+H-H2O]+

368.25896

189.3

[M+HCOO]-

430.25990

207.7

[M+CH3COO]-

444.27555

230.0

[M+Na-2H]-

406.23637

195.3

[M]+

385.26115

196.2

[M]-

385.26225

196.2

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

Butoxymethyl-cyano-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe