1b-lsd (C24H31N3O2)

Structural Information

Molecular Formula

SMILES

CCCC(=O)N1C=C2C[C@@H]3C(=C[C@H](CN3C)C(=O)N(CC)CC)C4=C2C1=CC=C4

InChI

InChI=1S/C24H31N3O2/c1-5-9-22(28)27-15-16-13-21-19(18-10-8-11-20(27)23(16)18)12-17(14-25(21)4)24(29)26(6-2)7-3/h8,10-12,15,17,21H,5-7,9,13-14H2,1-4H3/t17-,21-/m1/s1

InChIKey

SVRFNPSJPIDUBC-DYESRHJHSA-N

Compound name

(6aR,9R)-4-butanoyl-N,N-diethyl-7-methyl-6,6a,8,9-tetrahydroindolo[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]+	394.248916	200.7
[M+Na]+	416.230858	206.4
[M-H]-	392.234364	204.0
[M+NH4]+	411.275463	214.9
[M+K]+	432.204798	201.7
[M+H-H2O]+	376.238900	191.3
[M+HCOO]-	438.239841	214.5
[M+CH3COO]-	452.255491	233.1
[M+Na-2H]-	414.216306	199.4
[M]+	393.24109142	204.9
[M]-	393.24218858	204.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

394.248916

200.7

[M+Na]+

416.230858

206.4

[M-H]-

392.234364

204.0

[M+NH4]+

411.275463

214.9

[M+K]+

432.204798

201.7

[M+H-H2O]+

376.238900

191.3

[M+HCOO]-

438.239841

214.5

[M+CH3COO]-

452.255491

233.1

[M+Na-2H]-

414.216306

199.4

[M]+

393.24109142

204.9

[M]-

393.24218858

204.9

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

1b-lsd

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe