PubChemLite - Mk-0812 (C24H34F3N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3CCC4=C(C3)C=C(C=N4)C(F)(F)F

InChI

InChI=1S/C24H34F3N3O3/c1-15(2)23(7-4-18(11-23)29-20-6-9-33-14-21(20)32-3)22(31)30-8-5-19-16(13-30)10-17(12-28-19)24(25,26)27/h10,12,15,18,20-21,29H,4-9,11,13-14H2,1-3H3/t18-,20+,21-,23+/m1/s1

InChIKey

MTMDXAIUENDNDL-RJSMDTJLSA-N

Compound name

[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

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]+	470.26250	214.1
[M+Na]+	492.24444	215.7
[M-H]-	468.24794	216.5
[M+NH4]+	487.28904	221.8
[M+K]+	508.21838	212.4
[M+H-H2O]+	452.25248	201.9
[M+HCOO]-	514.25342	218.0
[M+CH3COO]-	528.26907	236.8
[M+Na-2H]-	490.22989	209.3
[M]+	469.25467	205.0
[M]-	469.25577	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.26250

214.1

[M+Na]+

492.24444

215.7

[M-H]-

468.24794

216.5

[M+NH4]+

487.28904

221.8

[M+K]+

508.21838

212.4

[M+H-H2O]+

452.25248

201.9

[M+HCOO]-

514.25342

218.0

[M+CH3COO]-

528.26907

236.8

[M+Na-2H]-

490.22989

209.3

[M]+

469.25467

205.0

[M]-

469.25577

205.0

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

Mk-0812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe