PubChemLite - Cyano-isopropyl-methyl-(octoxymethyl)[?]carboxylic acid (C28H43NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C28H43NO3/c1-5-6-7-8-9-10-13-32-18-27-16-22-20(4)11-12-23(22)26(17-29)15-21(27)14-24(19(2)3)28(26,27)25(30)31/h14,19-23H,5-13,15-16,18H2,1-4H3,(H,30,31)/t20?,21?,22?,23?,26-,27+,28?/m0/s1

InChIKey

QNKMYIQSQNNCRQ-OLMCBPJVSA-N

Compound name

(2R,9S)-9-cyano-5-methyl-2-(octoxymethyl)-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]+	442.33156	213.1
[M+Na]+	464.31350	221.7
[M-H]-	440.31700	215.2
[M+NH4]+	459.35810	234.3
[M+K]+	480.28744	208.5
[M+H-H2O]+	424.32154	203.6
[M+HCOO]-	486.32248	221.2
[M+CH3COO]-	500.33813	240.0
[M+Na-2H]-	462.29895	208.3
[M]+	441.32373	212.0
[M]-	441.32483	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

442.33156

213.1

[M+Na]+

464.31350

221.7

[M-H]-

440.31700

215.2

[M+NH4]+

459.35810

234.3

[M+K]+

480.28744

208.5

[M+H-H2O]+

424.32154

203.6

[M+HCOO]-

486.32248

221.2

[M+CH3COO]-

500.33813

240.0

[M+Na-2H]-

462.29895

208.3

[M]+

441.32373

212.0

[M]-

441.32483

212.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe