PubChemLite - Cyano-(hydroxymethyl)-isopropyl-methyl-[?]carboxylic acid (C20H27NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C20H27NO3/c1-11(2)16-6-13-7-18(9-21)15-5-4-12(3)14(15)8-19(13,10-22)20(16,18)17(23)24/h6,11-15,22H,4-5,7-8,10H2,1-3H3,(H,23,24)/t12?,13?,14?,15?,18-,19+,20?/m0/s1

InChIKey

LFUZWEFVOVESCP-UCJSBBOVSA-N

Compound name

(2R,9S)-9-cyano-2-(hydroxymethyl)-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]+	330.20638	184.9
[M+Na]+	352.18832	196.5
[M-H]-	328.19182	187.4
[M+NH4]+	347.23292	209.7
[M+K]+	368.16226	184.0
[M+H-H2O]+	312.19636	176.8
[M+HCOO]-	374.19730	194.1
[M+CH3COO]-	388.21295	217.9
[M+Na-2H]-	350.17377	183.2
[M]+	329.19855	180.2
[M]-	329.19965	180.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.20638

184.9

[M+Na]+

352.18832

196.5

[M-H]-

328.19182

187.4

[M+NH4]+

347.23292

209.7

[M+K]+

368.16226

184.0

[M+H-H2O]+

312.19636

176.8

[M+HCOO]-

374.19730

194.1

[M+CH3COO]-

388.21295

217.9

[M+Na-2H]-

350.17377

183.2

[M]+

329.19855

180.2

[M]-

329.19965

180.2

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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