0238a0dkj3 (C21H29N3O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H29N3O3S/c1-4-22-21(25)19(28(3,26)27)9-13-8-16-15-6-5-7-17-20(15)14(11-23-17)10-18(16)24(2)12-13/h5-7,11,13,16,18-19,23H,4,8-10,12H2,1-3H3,(H,22,25)/t13-,16+,18+,19?/m0/s1

InChIKey

HGZMXIHVYCKVIV-HYBZBHLBSA-N

Compound name

3-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]-N-ethyl-2-methylsulfonylpropanamide

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]+	404.200236	195.8
[M+Na]+	426.182178	200.9
[M-H]-	402.185684	196.1
[M+NH4]+	421.226783	208.7
[M+K]+	442.156118	195.6
[M+H-H2O]+	386.190220	189.3
[M+HCOO]-	448.191161	201.4
[M+CH3COO]-	462.206811	224.2
[M+Na-2H]-	424.167626	196.8
[M]+	403.19241142	197.8
[M]-	403.19350858	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.200236

195.8

[M+Na]+

426.182178

200.9

[M-H]-

402.185684

196.1

[M+NH4]+

421.226783

208.7

[M+K]+

442.156118

195.6

[M+H-H2O]+

386.190220

189.3

[M+HCOO]-

448.191161

201.4

[M+CH3COO]-

462.206811

224.2

[M+Na-2H]-

424.167626

196.8

[M]+

403.19241142

197.8

[M]-

403.19350858

197.8

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

0238a0dkj3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe