PubChemLite - Schembl30770610 (C21H25N6O6P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@H]1C[C@H](C=C1)N2C=NC3=C2N=C(NC3=O)N)OC4=CC=CC=C4

InChI

InChI=1S/C21H25N6O6P/c1-13(20(29)31-2)26-34(30,33-16-6-4-3-5-7-16)32-11-14-8-9-15(10-14)27-12-23-17-18(27)24-21(22)25-19(17)28/h3-9,12-15H,10-11H2,1-2H3,(H,26,30)(H3,22,24,25,28)/t13-,14+,15-,34?/m0/s1

InChIKey

YJSZTDICLWYXNV-KMTBXSRISA-N

Compound name

methyl (2S)-2-[[[(1S,4R)-4-(2-amino-6-oxo-1H-purin-9-yl)cyclopent-2-en-1-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]+	489.16460	205.3
[M+Na]+	511.14654	208.9
[M-H]-	487.15004	209.6
[M+NH4]+	506.19114	209.6
[M+K]+	527.12048	207.1
[M+H-H2O]+	471.15458	192.7
[M+HCOO]-	533.15552	226.8
[M+CH3COO]-	547.17117	238.6
[M+Na-2H]-	509.13199	203.7
[M]+	488.15677	208.2
[M]-	488.15787	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.16460

205.3

[M+Na]+

511.14654

208.9

[M-H]-

487.15004

209.6

[M+NH4]+

506.19114

209.6

[M+K]+

527.12048

207.1

[M+H-H2O]+

471.15458

192.7

[M+HCOO]-

533.15552

226.8

[M+CH3COO]-

547.17117

238.6

[M+Na-2H]-

509.13199

203.7

[M]+

488.15677

208.2

[M]-

488.15787

208.2

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

Schembl30770610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe