PubChemLite - Brn 6009687 (C21H26N4O2)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC(=O)[C@@H]1CC2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C

InChI

InChI=1S/C21H26N4O2/c1-3-8-25-12-14(20(26)24-21(27)22-4-2)9-16-15-6-5-7-17-19(15)13(11-23-17)10-18(16)25/h3,5-7,11,14,16,18,23H,1,4,8-10,12H2,2H3,(H2,22,24,26,27)/t14-,16?,18-/m1/s1

InChIKey

HYTACFHZYYMEQS-OXPKRCOGSA-N

Compound name

(6aR,9R)-N-(ethylcarbamoyl)-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]+	367.21285	187.4
[M+Na]+	389.19479	191.8
[M-H]-	365.19829	187.9
[M+NH4]+	384.23939	200.9
[M+K]+	405.16873	185.4
[M+H-H2O]+	349.20283	178.9
[M+HCOO]-	411.20377	200.4
[M+CH3COO]-	425.21942	194.7
[M+Na-2H]-	387.18024	189.1
[M]+	366.20502	184.8
[M]-	366.20612	184.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

367.21285

187.4

[M+Na]+

389.19479

191.8

[M-H]-

365.19829

187.9

[M+NH4]+

384.23939

200.9

[M+K]+

405.16873

185.4

[M+H-H2O]+

349.20283

178.9

[M+HCOO]-

411.20377

200.4

[M+CH3COO]-

425.21942

194.7

[M+Na-2H]-

387.18024

189.1

[M]+

366.20502

184.8

[M]-

366.20612

184.8

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

Brn 6009687

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe