PubChemLite - Intoplicine (C21H24N4O)

Structural Information

Molecular Formula

SMILES

CC1=CN=C(C2=C1NC3=C2C4=C(C=C3)C=C(C=C4)O)NCCCN(C)C

InChI

InChI=1S/C21H24N4O/c1-13-12-23-21(22-9-4-10-25(2)3)19-18-16-7-6-15(26)11-14(16)5-8-17(18)24-20(13)19/h5-8,11-12,24,26H,4,9-10H2,1-3H3,(H,22,23)

InChIKey

QROONAIPJKQFMC-UHFFFAOYSA-N

Compound name

16-[3-(dimethylamino)propylamino]-13-methyl-11,15-diazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),3,5,8,12(17),13,15-octaen-5-ol

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]+	349.20228	183.6
[M+Na]+	371.18422	193.5
[M-H]-	347.18772	187.2
[M+NH4]+	366.22882	198.5
[M+K]+	387.15816	186.6
[M+H-H2O]+	331.19226	174.9
[M+HCOO]-	393.19320	204.0
[M+CH3COO]-	407.20885	194.0
[M+Na-2H]-	369.16967	189.9
[M]+	348.19445	188.3
[M]-	348.19555	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.20228

183.6

[M+Na]+

371.18422

193.5

[M-H]-

347.18772

187.2

[M+NH4]+

366.22882

198.5

[M+K]+

387.15816

186.6

[M+H-H2O]+

331.19226

174.9

[M+HCOO]-

393.19320

204.0

[M+CH3COO]-

407.20885

194.0

[M+Na-2H]-

369.16967

189.9

[M]+

348.19445

188.3

[M]-

348.19555

188.3

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

Intoplicine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe