PubChemLite - Perakine (C21H22N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]1[C@@H]([C@@H]2C[C@@H]3N1[C@@H]4C2[C@H]([C@@]5(C4)C3=NC6=CC=CC=C56)OC(=O)C)C=O

InChI

InChI=1S/C21H22N2O3/c1-10-13(9-24)12-7-16-19-21(14-5-3-4-6-15(14)22-19)8-17(23(10)16)18(12)20(21)26-11(2)25/h3-6,9-10,12-13,16-18,20H,7-8H2,1-2H3/t10-,12-,13-,16-,17-,18?,20+,21+/m0/s1

InChIKey

GDXJMOGWONJRHL-FXRWJBKJSA-N

Compound name

[(1R,10S,12R,13R,14S,16S,18R)-13-formyl-14-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate

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]+	351.17034	175.5
[M+Na]+	373.15228	180.3
[M-H]-	349.15578	174.1
[M+NH4]+	368.19688	197.7
[M+K]+	389.12622	174.7
[M+H-H2O]+	333.16032	166.3
[M+HCOO]-	395.16126	179.5
[M+CH3COO]-	409.17691	183.1
[M+Na-2H]-	371.13773	178.0
[M]+	350.16251	179.7
[M]-	350.16361	179.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.17034

175.5

[M+Na]+

373.15228

180.3

[M-H]-

349.15578

174.1

[M+NH4]+

368.19688

197.7

[M+K]+

389.12622

174.7

[M+H-H2O]+

333.16032

166.3

[M+HCOO]-

395.16126

179.5

[M+CH3COO]-

409.17691

183.1

[M+Na-2H]-

371.13773

178.0

[M]+

350.16251

179.7

[M]-

350.16361

179.7

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

Perakine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe