CID 455598

2-(hydroxymethyl)-5-[n^4-(phosphonoacetyl)cytosin-1'-yl]-1,3-oxathiolane, (cis isomers)

Structural Information

Molecular Formula
C10H14N3O7PS
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=CC(=NC2=O)NC(=O)CP(=O)(O)O
InChI
InChI=1S/C10H14N3O7PS/c14-3-9-20-8(5-22-9)13-2-1-6(12-10(13)16)11-7(15)4-21(17,18)19/h1-2,8-9,14H,3-5H2,(H2,17,18,19)(H,11,12,15,16)/t8-,9+/m1/s1
InChIKey
AFTJCLDNJCMJSM-BDAKNGLRSA-N
Compound name
[2-[[1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidin-4-yl]amino]-2-oxoethyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.02902 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03630 170.7
[M+Na]+ 374.01824 175.7
[M-H]- 350.02174 170.7
[M+NH4]+ 369.06284 179.6
[M+K]+ 389.99218 174.5
[M+H-H2O]+ 334.02628 161.4
[M+HCOO]- 396.02722 187.0
[M+CH3COO]- 410.04287 202.2
[M+Na-2H]- 372.00369 169.6
[M]+ 351.02847 172.0
[M]- 351.02957 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.