PubChemLite - Cyano-(hexoxymethyl)-isopropyl-methyl-[?]carboxylic acid (C26H39NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H39NO3/c1-5-6-7-8-11-30-16-25-14-20-18(4)9-10-21(20)24(15-27)13-19(25)12-22(17(2)3)26(24,25)23(28)29/h12,17-21H,5-11,13-14,16H2,1-4H3,(H,28,29)/t18?,19?,20?,21?,24-,25+,26?/m0/s1

InChIKey

RKAMGZGOYLPRMT-NBIRQEODSA-N

Compound name

(2R,9S)-9-cyano-2-(hexoxymethyl)-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]+	414.30028	205.8
[M+Na]+	436.28222	215.2
[M-H]-	412.28572	208.3
[M+NH4]+	431.32682	228.0
[M+K]+	452.25616	202.3
[M+H-H2O]+	396.29026	196.5
[M+HCOO]-	458.29120	214.5
[M+CH3COO]-	472.30685	235.0
[M+Na-2H]-	434.26767	201.8
[M]+	413.29245	204.1
[M]-	413.29355	204.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.30028

205.8

[M+Na]+

436.28222

215.2

[M-H]-

412.28572

208.3

[M+NH4]+

431.32682

228.0

[M+K]+

452.25616

202.3

[M+H-H2O]+

396.29026

196.5

[M+HCOO]-

458.29120

214.5

[M+CH3COO]-

472.30685

235.0

[M+Na-2H]-

434.26767

201.8

[M]+

413.29245

204.1

[M]-

413.29355

204.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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