85329-86-8 (C23H32N4O)

Structural Information

Molecular Formula

SMILES

CN(C)CCCNC(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C

InChI

InChI=1S/C23H32N4O/c1-4-10-27-15-17(23(28)24-9-6-11-26(2)3)12-19-18-7-5-8-20-22(18)16(14-25-20)13-21(19)27/h4-5,7-8,14,17,19,21,25H,1,6,9-13,15H2,2-3H3,(H,24,28)/t17-,19-,21-/m1/s1

InChIKey

JJTHJEHDIBAMMM-YFVAEKQCSA-N

Compound name

(6aR,9R,10aR)-N-[3-(dimethylamino)propyl]-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

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]+	381.264876	194.7
[M+Na]+	403.246818	198.3
[M-H]-	379.250324	196.0
[M+NH4]+	398.291423	208.2
[M+K]+	419.220758	192.0
[M+H-H2O]+	363.254860	185.3
[M+HCOO]-	425.255801	208.0
[M+CH3COO]-	439.271451	229.8
[M+Na-2H]-	401.232266	195.3
[M]+	380.25705142	193.8
[M]-	380.25814858	193.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.264876

194.7

[M+Na]+

403.246818

198.3

[M-H]-

379.250324

196.0

[M+NH4]+

398.291423

208.2

[M+K]+

419.220758

192.0

[M+H-H2O]+

363.254860

185.3

[M+HCOO]-

425.255801

208.0

[M+CH3COO]-

439.271451

229.8

[M+Na-2H]-

401.232266

195.3

[M]+

380.25705142

193.8

[M]-

380.25814858

193.8

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

85329-86-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe