PubChemLite - Cyano-isopropyl-methyl-(nonoxymethyl)[?]carboxylic acid (C29H45NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H45NO3/c1-5-6-7-8-9-10-11-14-33-19-28-17-23-21(4)12-13-24(23)27(18-30)16-22(28)15-25(20(2)3)29(27,28)26(31)32/h15,20-24H,5-14,16-17,19H2,1-4H3,(H,31,32)/t21?,22?,23?,24?,27-,28+,29?/m0/s1

InChIKey

YZMGNFLNFSHNKO-OXHWSZDKSA-N

Compound name

(2R,9S)-9-cyano-5-methyl-2-(nonoxymethyl)-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]+	456.34722	216.8
[M+Na]+	478.32916	225.0
[M-H]-	454.33266	218.6
[M+NH4]+	473.37376	237.4
[M+K]+	494.30310	211.5
[M+H-H2O]+	438.33720	207.1
[M+HCOO]-	500.33814	224.5
[M+CH3COO]-	514.35379	242.5
[M+Na-2H]-	476.31461	211.5
[M]+	455.33939	215.9
[M]-	455.34049	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.34722

216.8

[M+Na]+

478.32916

225.0

[M-H]-

454.33266

218.6

[M+NH4]+

473.37376

237.4

[M+K]+

494.30310

211.5

[M+H-H2O]+

438.33720

207.1

[M+HCOO]-

500.33814

224.5

[M+CH3COO]-

514.35379

242.5

[M+Na-2H]-

476.31461

211.5

[M]+

455.33939

215.9

[M]-

455.34049

215.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe