PubChemLite - Bms-604992 (C24H31N7O5)

Structural Information

Molecular Formula

SMILES

CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C2=NN=C3N2C(=CC=C3)COC(=O)N(C)CC(=O)N)N

InChI

InChI=1S/C24H31N7O5/c1-24(2,26)22(33)27-18(15-35-13-16-8-5-4-6-9-16)21-29-28-20-11-7-10-17(31(20)21)14-36-23(34)30(3)12-19(25)32/h4-11,18H,12-15,26H2,1-3H3,(H2,25,32)(H,27,33)/t18-/m1/s1

InChIKey

HXOYZOFSGAXBOH-GOSISDBHSA-N

Compound name

[3-[(1S)-1-[(2-amino-2-methylpropanoyl)amino]-2-phenylmethoxyethyl]-[1,2,4]triazolo[4,3-a]pyridin-5-yl]methyl N-(2-amino-2-oxoethyl)-N-methylcarbamate

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]+	498.24596	214.9
[M+Na]+	520.22790	216.3
[M-H]-	496.23140	219.4
[M+NH4]+	515.27250	218.7
[M+K]+	536.20184	215.8
[M+H-H2O]+	480.23594	204.0
[M+HCOO]-	542.23688	233.2
[M+CH3COO]-	556.25253	252.2
[M+Na-2H]-	518.21335	216.5
[M]+	497.23813	218.9
[M]-	497.23923	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.24596

214.9

[M+Na]+

520.22790

216.3

[M-H]-

496.23140

219.4

[M+NH4]+

515.27250

218.7

[M+K]+

536.20184

215.8

[M+H-H2O]+

480.23594

204.0

[M+HCOO]-

542.23688

233.2

[M+CH3COO]-

556.25253

252.2

[M+Na-2H]-

518.21335

216.5

[M]+

497.23813

218.9

[M]-

497.23923

218.9

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

Bms-604992

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe