PubChemLite - Gsk3008348 monohydrochloride (C29H37N5O2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NN1C2=CC=CC(=C2)[C@H](CC(=O)O)CN3CC[C@H](C3)CCC4=NC5=C(CCCN5)C=C4)C

InChI

InChI=1S/C29H37N5O2/c1-20-15-21(2)34(32-20)27-7-3-5-24(16-27)25(17-28(35)36)19-33-14-12-22(18-33)8-10-26-11-9-23-6-4-13-30-29(23)31-26/h3,5,7,9,11,15-16,22,25H,4,6,8,10,12-14,17-19H2,1-2H3,(H,30,31)(H,35,36)/t22-,25-/m1/s1

InChIKey

ZMXBIIQMSGOIRZ-RCZVLFRGSA-N

Compound name

(3S)-3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-[(3R)-3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]pyrrolidin-1-yl]butanoic acid

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]+	488.30202	222.8
[M+Na]+	510.28396	233.7
[M+NH4]+	505.32856	227.1
[M+K]+	526.25790	230.7
[M-H]-	486.28746	226.4
[M+Na-2H]-	508.26941	226.8
[M]+	487.29419	225.0
[M]-	487.29529	225.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.30202

222.8

[M+Na]+

510.28396

233.7

[M+NH4]+

505.32856

227.1

[M+K]+

526.25790

230.7

[M-H]-

486.28746

226.4

[M+Na-2H]-

508.26941

226.8

[M]+

487.29419

225.0

[M]-

487.29529

225.0

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

Gsk3008348 monohydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe