PubChemLite - Cyano-(ethoxymethyl)-isopropyl-methyl-[?]carboxylic acid (C22H31NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H31NO3/c1-5-26-12-21-10-16-14(4)6-7-17(16)20(11-23)9-15(21)8-18(13(2)3)22(20,21)19(24)25/h8,13-17H,5-7,9-10,12H2,1-4H3,(H,24,25)/t14?,15?,16?,17?,20-,21+,22?/m0/s1

InChIKey

FCMQKSBNKZGDCZ-LKMSHVHCSA-N

Compound name

(2R,9S)-9-cyano-2-(ethoxymethyl)-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]+	358.23768	190.9
[M+Na]+	380.21962	201.9
[M-H]-	356.22312	194.1
[M+NH4]+	375.26422	215.2
[M+K]+	396.19356	189.7
[M+H-H2O]+	340.22766	182.1
[M+HCOO]-	402.22860	200.8
[M+CH3COO]-	416.24425	224.9
[M+Na-2H]-	378.20507	188.6
[M]+	357.22985	188.1
[M]-	357.23095	188.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.23768

190.9

[M+Na]+

380.21962

201.9

[M-H]-

356.22312

194.1

[M+NH4]+

375.26422

215.2

[M+K]+

396.19356

189.7

[M+H-H2O]+

340.22766

182.1

[M+HCOO]-

402.22860

200.8

[M+CH3COO]-

416.24425

224.9

[M+Na-2H]-

378.20507

188.6

[M]+

357.22985

188.1

[M]-

357.23095

188.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe