PubChemLite - Chembl148983 (C23H32N8O4)

Structural Information

Molecular Formula

SMILES

CN(C)C1=CC(=NC(=C1)CN[C@@H](CC2=CN=CN2)C(=O)OC)CN[C@@H](CC3=CN=CN3)C(=O)OC

InChI

InChI=1S/C23H32N8O4/c1-31(2)19-5-17(11-26-20(22(32)34-3)7-15-9-24-13-28-15)30-18(6-19)12-27-21(23(33)35-4)8-16-10-25-14-29-16/h5-6,9-10,13-14,20-21,26-27H,7-8,11-12H2,1-4H3,(H,24,28)(H,25,29)/t20-,21-/m0/s1

InChIKey

YVUROPAXIFKXPJ-SFTDATJTSA-N

Compound name

methyl (2S)-2-[[4-(dimethylamino)-6-[[[(2S)-3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]methyl]pyridin-2-yl]methylamino]-3-(1H-imidazol-5-yl)propanoate

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]+	485.26192	208.7
[M+Na]+	507.24386	209.7
[M-H]-	483.24736	212.3
[M+NH4]+	502.28846	210.6
[M+K]+	523.21780	207.3
[M+H-H2O]+	467.25190	196.6
[M+HCOO]-	529.25284	225.9
[M+CH3COO]-	543.26849	242.6
[M+Na-2H]-	505.22931	207.0
[M]+	484.25409	211.9
[M]-	484.25519	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.26192

208.7

[M+Na]+

507.24386

209.7

[M-H]-

483.24736

212.3

[M+NH4]+

502.28846

210.6

[M+K]+

523.21780

207.3

[M+H-H2O]+

467.25190

196.6

[M+HCOO]-

529.25284

225.9

[M+CH3COO]-

543.26849

242.6

[M+Na-2H]-

505.22931

207.0

[M]+

484.25409

211.9

[M]-

484.25519

211.9

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

Chembl148983

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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