PubChemLite - Cyano-(heptoxymethyl)-isopropyl-methyl-[?]carboxylic acid (C27H41NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H41NO3/c1-5-6-7-8-9-12-31-17-26-15-21-19(4)10-11-22(21)25(16-28)14-20(26)13-23(18(2)3)27(25,26)24(29)30/h13,18-22H,5-12,14-15,17H2,1-4H3,(H,29,30)/t19?,20?,21?,22?,25-,26+,27?/m0/s1

InChIKey

VHQDWLQRQWSIDD-FWYAUPOHSA-N

Compound name

(2R,9S)-9-cyano-2-(heptoxymethyl)-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]+	428.31593	209.5
[M+Na]+	450.29787	218.5
[M-H]-	426.30137	211.7
[M+NH4]+	445.34247	231.2
[M+K]+	466.27181	205.4
[M+H-H2O]+	410.30591	200.1
[M+HCOO]-	472.30685	217.8
[M+CH3COO]-	486.32250	237.5
[M+Na-2H]-	448.28332	205.1
[M]+	427.30810	208.0
[M]-	427.30920	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.31593

209.5

[M+Na]+

450.29787

218.5

[M-H]-

426.30137

211.7

[M+NH4]+

445.34247

231.2

[M+K]+

466.27181

205.4

[M+H-H2O]+

410.30591

200.1

[M+HCOO]-

472.30685

217.8

[M+CH3COO]-

486.32250

237.5

[M+Na-2H]-

448.28332

205.1

[M]+

427.30810

208.0

[M]-

427.30920

208.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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