PubChemLite - Schembl14367303 (C22H28N5O9P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC3=C2N=C(NC3=O)N)(C)O)O)OC4=CC=CC=C4

InChI

InChI=1S/C22H28N5O9P/c1-12(19(30)33-3)26-37(32,36-13-7-5-4-6-8-13)34-11-15-16(28)22(2,31)20(35-15)27-10-9-14-17(27)24-21(23)25-18(14)29/h4-10,12,15-16,20,28,31H,11H2,1-3H3,(H,26,32)(H3,23,24,25,29)/t12-,15+,16+,20+,22+,37?/m0/s1

InChIKey

NPXPGUCGANEGHL-GGIALLNTSA-N

Compound name

methyl (2S)-2-[[[(2R,3R,4R,5R)-5-(2-amino-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]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]+	538.16978	214.8
[M+Na]+	560.15172	217.9
[M-H]-	536.15522	218.6
[M+NH4]+	555.19632	217.9
[M+K]+	576.12566	219.1
[M+H-H2O]+	520.15976	204.6
[M+HCOO]-	582.16070	232.3
[M+CH3COO]-	596.17635	245.6
[M+Na-2H]-	558.13717	213.4
[M]+	537.16195	218.9
[M]-	537.16305	218.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.16978

214.8

[M+Na]+

560.15172

217.9

[M-H]-

536.15522

218.6

[M+NH4]+

555.19632

217.9

[M+K]+

576.12566

219.1

[M+H-H2O]+

520.15976

204.6

[M+HCOO]-

582.16070

232.3

[M+CH3COO]-

596.17635

245.6

[M+Na-2H]-

558.13717

213.4

[M]+

537.16195

218.9

[M]-

537.16305

218.9

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

Schembl14367303

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe