PubChemLite - Cyano-isopropyl-methyl-(pentoxymethyl)[?]carboxylic acid (C25H37NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H37NO3/c1-5-6-7-10-29-15-24-13-19-17(4)8-9-20(19)23(14-26)12-18(24)11-21(16(2)3)25(23,24)22(27)28/h11,16-20H,5-10,12-13,15H2,1-4H3,(H,27,28)/t17?,18?,19?,20?,23-,24+,25?/m0/s1

InChIKey

FXQXWIYIOMSNRP-PRTXOJNCSA-N

Compound name

(2R,9S)-9-cyano-5-methyl-2-(pentoxymethyl)-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]+	400.28462	202.1
[M+Na]+	422.26656	211.9
[M-H]-	398.27006	204.8
[M+NH4]+	417.31116	224.8
[M+K]+	438.24050	199.2
[M+H-H2O]+	382.27460	192.9
[M+HCOO]-	444.27554	211.1
[M+CH3COO]-	458.29119	232.5
[M+Na-2H]-	420.25201	198.6
[M]+	399.27679	200.1
[M]-	399.27789	200.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.28462

202.1

[M+Na]+

422.26656

211.9

[M-H]-

398.27006

204.8

[M+NH4]+

417.31116

224.8

[M+K]+

438.24050

199.2

[M+H-H2O]+

382.27460

192.9

[M+HCOO]-

444.27554

211.1

[M+CH3COO]-

458.29119

232.5

[M+Na-2H]-

420.25201

198.6

[M]+

399.27679

200.1

[M]-

399.27789

200.1

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe