PubChemLite - 38536-28-6 (C24H26ClN3O3)

Structural Information

Molecular Formula

SMILES

CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Cl

InChI

InChI=1S/C24H26ClN3O3/c1-27-13-17-8-21-24(30-3,19-5-4-6-20(27)22(17)19)9-15(12-28(21)2)14-31-23(29)16-7-18(25)11-26-10-16/h4-7,10-11,13,15,21H,8-9,12,14H2,1-3H3/t15-,21-,24+/m1/s1

InChIKey

DIRAHWOBGZRAEU-FVFQAYNVSA-N

Compound name

[(6aR,9R,10aS)-10a-methoxy-4,7-dimethyl-6a,8,9,10-tetrahydro-6H-indolo[4,3-fg]quinolin-9-yl]methyl 5-chloropyridine-3-carboxylate

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]+	440.17354	206.8
[M+Na]+	462.15548	216.0
[M-H]-	438.15898	211.1
[M+NH4]+	457.20008	219.9
[M+K]+	478.12942	209.1
[M+H-H2O]+	422.16352	195.5
[M+HCOO]-	484.16446	214.0
[M+CH3COO]-	498.18011	214.8
[M+Na-2H]-	460.14093	207.5
[M]+	439.16571	212.5
[M]-	439.16681	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.17354

206.8

[M+Na]+

462.15548

216.0

[M-H]-

438.15898

211.1

[M+NH4]+

457.20008

219.9

[M+K]+

478.12942

209.1

[M+H-H2O]+

422.16352

195.5

[M+HCOO]-

484.16446

214.0

[M+CH3COO]-

498.18011

214.8

[M+Na-2H]-

460.14093

207.5

[M]+

439.16571

212.5

[M]-

439.16681

212.5

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

38536-28-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe