[5-(cyanomethyl)-4,5-dihydroisoxazol-3-yl]-formyl-isopropyl-methyl-[?]carboxylic acid (C24H30N2O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)C5=NOC(C5)CC#N

InChI

InChI=1S/C24H30N2O4/c1-13(2)19-8-15-10-22(12-27)18-5-4-14(3)17(18)11-23(15,24(19,22)21(28)29)20-9-16(6-7-25)30-26-20/h8,12-18H,4-6,9-11H2,1-3H3,(H,28,29)/t14-,15+,16?,17-,18-,22+,23-,24+/m1/s1

InChIKey

SZEYTHIFZKWMKT-JEEQNDRLSA-N

Compound name

(1R,2S,4R,5R,8R,9S,11R)-2-[5-(cyanomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-9-formyl-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]+	411.227826	196.2
[M+Na]+	433.209768	207.2
[M-H]-	409.213274	201.3
[M+NH4]+	428.254373	217.1
[M+K]+	449.183708	195.6
[M+H-H2O]+	393.217810	186.9
[M+HCOO]-	455.218751	204.6
[M+CH3COO]-	469.234401	204.3
[M+Na-2H]-	431.195216	191.8
[M]+	410.22000142	193.5
[M]-	410.22109858	193.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.227826

196.2

[M+Na]+

433.209768

207.2

[M-H]-

409.213274

201.3

[M+NH4]+

428.254373

217.1

[M+K]+

449.183708

195.6

[M+H-H2O]+

393.217810

186.9

[M+HCOO]-

455.218751

204.6

[M+CH3COO]-

469.234401

204.3

[M+Na-2H]-

431.195216

191.8

[M]+

410.22000142

193.5

[M]-

410.22109858

193.5

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

[5-(cyanomethyl)-4,5-dihydroisoxazol-3-yl]-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe