PubChemLite - Herqueline (C19H26N2O2)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H]2C[C@H]3CCC(=O)[C@H]4[C@H]3N2C[C@@H]1CC5=C[C@H]4C(=O)CC5

InChI

InChI=1S/C19H26N2O2/c1-20-9-14-8-12-3-5-17(23)18-15-7-11(2-4-16(15)22)6-13(20)10-21(14)19(12)18/h7,12-15,18-19H,2-6,8-10H2,1H3/t12-,13+,14+,15+,18+,19+/m1/s1

InChIKey

UFKNDVKQCSBIQE-OCANJJRCSA-N

Compound name

(2S,3R,7R,8R,14S,17S)-15-methyl-1,15-diazapentacyclo[12.3.1.13,17.18,12.02,7]icos-12(20)-ene-6,9-dione

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]+	315.20671	200.5
[M+Na]+	337.18865	197.2
[M-H]-	313.19215	198.3
[M+NH4]+	332.23325	198.5
[M+K]+	353.16259	197.3
[M+H-H2O]+	297.19669	189.9
[M+HCOO]-	359.19763	199.1
[M+CH3COO]-	373.21328	199.6
[M+Na-2H]-	335.17410	200.3
[M]+	314.19888	198.7
[M]-	314.19998	198.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

315.20671

200.5

[M+Na]+

337.18865

197.2

[M-H]-

313.19215

198.3

[M+NH4]+

332.23325

198.5

[M+K]+

353.16259

197.3

[M+H-H2O]+

297.19669

189.9

[M+HCOO]-

359.19763

199.1

[M+CH3COO]-

373.21328

199.6

[M+Na-2H]-

335.17410

200.3

[M]+

314.19888

198.7

[M]-

314.19998

198.7

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

Herqueline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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