PubChemLite - Mln0415 (C26H32ClN5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CN(C[C@@H](O1)C)C(=O)CN2CC(OC[C@H]2C(=O)NC3=CC(=CC4=C3NC5=C4C=CN=C5)Cl)(C)C

InChI

InChI=1S/C26H32ClN5O4/c1-15-10-31(11-16(2)36-15)23(33)12-32-14-26(3,4)35-13-22(32)25(34)30-20-8-17(27)7-19-18-5-6-28-9-21(18)29-24(19)20/h5-9,15-16,22,29H,10-14H2,1-4H3,(H,30,34)/t15-,16+,22-/m0/s1

InChIKey

BQBAVNBXWBYXIF-DMPWYTOCSA-N

Compound name

(3S)-N-(6-chloro-9H-pyrido[3,4-b]indol-8-yl)-4-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-6,6-dimethylmorpholine-3-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]+	514.22158	223.9
[M+Na]+	536.20352	236.6
[M+NH4]+	531.24812	229.7
[M+K]+	552.17746	230.7
[M-H]-	512.20702	229.6
[M+Na-2H]-	534.18897	226.3
[M]+	513.21375	227.6
[M]-	513.21485	227.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.22158

223.9

[M+Na]+

536.20352

236.6

[M+NH4]+

531.24812

229.7

[M+K]+

552.17746

230.7

[M-H]-

512.20702

229.6

[M+Na-2H]-

534.18897

226.3

[M]+

513.21375

227.6

[M]-

513.21485

227.6

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

Mln0415

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe