PubChemLite - Bupdgtp (C20H28N5O13P3)

Structural Information

Molecular Formula

SMILES

CCCCC1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3[C@H]4C[C@@H]([C@H](O4)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O

InChI

InChI=1S/C20H28N5O13P3/c1-2-3-4-12-5-7-13(8-6-12)22-20-23-18-17(19(27)24-20)21-11-25(18)16-9-14(26)15(36-16)10-35-40(31,32)38-41(33,34)37-39(28,29)30/h5-8,11,14-16,26H,2-4,9-10H2,1H3,(H,31,32)(H,33,34)(H2,28,29,30)(H2,22,23,24,27)/t14-,15+,16+/m0/s1

InChIKey

JLKDXNDMDDENMB-ARFHVFGLSA-N

Compound name

[[(2R,3S,5R)-5-[2-(4-butylanilino)-6-oxo-1H-purin-9-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

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]+	640.09694	223.1
[M+Na]+	662.07888	229.8
[M-H]-	638.08238	219.4
[M+NH4]+	657.12348	223.6
[M+K]+	678.05282	223.8
[M+H-H2O]+	622.08692	207.1
[M+HCOO]-	684.08786	225.8
[M+CH3COO]-	698.10351	255.0
[M+Na-2H]-	660.06433	216.9
[M]+	639.08911	218.6
[M]-	639.09021	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.09694

223.1

[M+Na]+

662.07888

229.8

[M-H]-

638.08238

219.4

[M+NH4]+

657.12348

223.6

[M+K]+

678.05282

223.8

[M+H-H2O]+

622.08692

207.1

[M+HCOO]-

684.08786

225.8

[M+CH3COO]-

698.10351

255.0

[M+Na-2H]-

660.06433

216.9

[M]+

639.08911

218.6

[M]-

639.09021

218.6

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

Bupdgtp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe