PubChemLite - Gsk484 (C27H31N5O3)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2OC)C(=O)N3CC[C@H]([C@H](C3)N)O)N=C1C4=CC5=CC=CC=C5N4CC6CC6

InChI

InChI=1S/C27H31N5O3/c1-30-25-20(11-18(13-24(25)35-2)27(34)31-10-9-23(33)19(28)15-31)29-26(30)22-12-17-5-3-4-6-21(17)32(22)14-16-7-8-16/h3-6,11-13,16,19,23,33H,7-10,14-15,28H2,1-2H3/t19-,23+/m0/s1

InChIKey

BDYDINKSILYBOL-WMZHIEFXSA-N

Compound name

[(3S,4R)-3-amino-4-hydroxypiperidin-1-yl]-[2-[1-(cyclopropylmethyl)indol-2-yl]-7-methoxy-1-methylbenzimidazol-5-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]+	474.24996	218.4
[M+Na]+	496.23190	228.3
[M-H]-	472.23540	227.3
[M+NH4]+	491.27650	221.2
[M+K]+	512.20584	218.8
[M+H-H2O]+	456.23994	209.3
[M+HCOO]-	518.24088	232.5
[M+CH3COO]-	532.25653	225.2
[M+Na-2H]-	494.21735	213.3
[M]+	473.24213	222.4
[M]-	473.24323	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.24996

218.4

[M+Na]+

496.23190

228.3

[M-H]-

472.23540

227.3

[M+NH4]+

491.27650

221.2

[M+K]+

512.20584

218.8

[M+H-H2O]+

456.23994

209.3

[M+HCOO]-

518.24088

232.5

[M+CH3COO]-

532.25653

225.2

[M+Na-2H]-

494.21735

213.3

[M]+

473.24213

222.4

[M]-

473.24323

222.4

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

Gsk484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe