PubChemLite - Chembl2021382 (C22H26N7O8P)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)OC)O)N=[N+]=[N-]

InChI

InChI=1S/C22H26N7O8P/c1-12-10-29(22(32)25-20(12)30)19-8-16(26-28-23)18(37-19)11-36-38(33,34)27-17(21(31)35-2)7-13-9-24-15-6-4-3-5-14(13)15/h3-6,9-10,16-19,24H,7-8,11H2,1-2H3,(H,25,30,32)(H2,27,33,34)/t16-,17-,18+,19+/m0/s1

InChIKey

XIUIJLHMXJPJKE-INDMIFKZSA-N

Compound name

[(2S,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic 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]+	548.16528	215.1
[M+Na]+	570.14722	215.8
[M-H]-	546.15072	221.7
[M+NH4]+	565.19182	216.0
[M+K]+	586.12116	210.3
[M+H-H2O]+	530.15526	207.2
[M+HCOO]-	592.15620	238.5
[M+CH3COO]-	606.17185	245.6
[M+Na-2H]-	568.13267	219.8
[M]+	547.15745	214.7
[M]-	547.15855	214.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.16528

215.1

[M+Na]+

570.14722

215.8

[M-H]-

546.15072

221.7

[M+NH4]+

565.19182

216.0

[M+K]+

586.12116

210.3

[M+H-H2O]+

530.15526

207.2

[M+HCOO]-

592.15620

238.5

[M+CH3COO]-

606.17185

245.6

[M+Na-2H]-

568.13267

219.8

[M]+

547.15745

214.7

[M]-

547.15855

214.7

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

Chembl2021382

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe