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

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H37NO3/c1-15(2)8-9-29-14-24-12-19-17(5)6-7-20(19)23(13-26)11-18(24)10-21(16(3)4)25(23,24)22(27)28/h10,15-20H,6-9,11-12,14H2,1-5H3,(H,27,28)/t17?,18?,19?,20?,23-,24+,25?/m0/s1

InChIKey

LNQKGBWWMQAGMB-PRTXOJNCSA-N

Compound name

(2R,9S)-9-cyano-5-methyl-2-(3-methylbutoxymethyl)-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	203.5
[M+Na]+	422.26656	213.0
[M-H]-	398.27006	206.2
[M+NH4]+	417.31116	226.2
[M+K]+	438.24050	200.8
[M+H-H2O]+	382.27460	194.7
[M+HCOO]-	444.27554	211.5
[M+CH3COO]-	458.29119	233.3
[M+Na-2H]-	420.25201	198.9
[M]+	399.27679	201.0
[M]-	399.27789	201.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.28462

203.5

[M+Na]+

422.26656

213.0

[M-H]-

398.27006

206.2

[M+NH4]+

417.31116

226.2

[M+K]+

438.24050

200.8

[M+H-H2O]+

382.27460

194.7

[M+HCOO]-

444.27554

211.5

[M+CH3COO]-

458.29119

233.3

[M+Na-2H]-

420.25201

198.9

[M]+

399.27679

201.0

[M]-

399.27789

201.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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