PubChemLite - Cf1221 (C19H25N4O7P)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)OC)NP(=O)(OC[C@@H]1CC[C@@H](O1)N2C=CC(=NC2=O)N)OC3=CC=CC=C3

InChI

InChI=1S/C19H25N4O7P/c1-13(18(24)27-2)22-31(26,30-14-6-4-3-5-7-14)28-12-15-8-9-17(29-15)23-11-10-16(20)21-19(23)25/h3-7,10-11,13,15,17H,8-9,12H2,1-2H3,(H,22,26)(H2,20,21,25)/t13-,15-,17+,31?/m0/s1

InChIKey

LBCHVDRSYJBKCC-DQISBKHPSA-N

Compound name

methyl (2S)-2-[[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-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]+	453.15338	200.1
[M+Na]+	475.13532	202.2
[M-H]-	451.13882	206.0
[M+NH4]+	470.17992	204.9
[M+K]+	491.10926	203.0
[M+H-H2O]+	435.14336	187.2
[M+HCOO]-	497.14430	222.8
[M+CH3COO]-	511.15995	233.8
[M+Na-2H]-	473.12077	198.6
[M]+	452.14555	202.8
[M]-	452.14665	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.15338

200.1

[M+Na]+

475.13532

202.2

[M-H]-

451.13882

206.0

[M+NH4]+

470.17992

204.9

[M+K]+

491.10926

203.0

[M+H-H2O]+

435.14336

187.2

[M+HCOO]-

497.14430

222.8

[M+CH3COO]-

511.15995

233.8

[M+Na-2H]-

473.12077

198.6

[M]+

452.14555

202.8

[M]-

452.14665

202.8

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

Cf1221

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe