PubChemLite - Dsp-0390 (C23H30ClN3O2)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2CC3(CCN(CC3)CCN4C=CN=C4)CO[C@H]2C5=C(O1)C=C(C=C5)Cl)C

InChI

InChI=1S/C23H30ClN3O2/c1-22(2)19-14-23(5-8-26(9-6-23)11-12-27-10-7-25-16-27)15-28-21(19)18-4-3-17(24)13-20(18)29-22/h3-4,7,10,13,16,19,21H,5-6,8-9,11-12,14-15H2,1-2H3/t19-,21+/m1/s1

InChIKey

QKAZUVQTHFXMLS-CTNGQTDRSA-N

Compound name

(4aR,10bR)-8-chloro-1'-(2-imidazol-1-ylethyl)-5,5-dimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,4'-piperidine]

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]+	416.20995	202.8
[M+Na]+	438.19189	209.5
[M-H]-	414.19539	208.5
[M+NH4]+	433.23649	214.6
[M+K]+	454.16583	204.5
[M+H-H2O]+	398.19993	190.1
[M+HCOO]-	460.20087	205.0
[M+CH3COO]-	474.21652	209.7
[M+Na-2H]-	436.17734	202.7
[M]+	415.20212	200.6
[M]-	415.20322	200.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

416.20995

202.8

[M+Na]+

438.19189

209.5

[M-H]-

414.19539

208.5

[M+NH4]+

433.23649

214.6

[M+K]+

454.16583

204.5

[M+H-H2O]+

398.19993

190.1

[M+HCOO]-

460.20087

205.0

[M+CH3COO]-

474.21652

209.7

[M+Na-2H]-

436.17734

202.7

[M]+

415.20212

200.6

[M]-

415.20322

200.6

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

Dsp-0390

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe