CID 135508737

Dgprg2'ome

Structural Information

Molecular Formula
C21H27N10O11P
SMILES
CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4CO)N5C=NC6=C5N=C(NC6=O)N)O
InChI
InChI=1S/C21H27N10O11P/c1-38-14-13(33)9(41-19(14)31-6-25-12-16(31)27-21(23)29-18(12)35)4-39-43(36,37)42-7-2-10(40-8(7)3-32)30-5-24-11-15(30)26-20(22)28-17(11)34/h5-10,13-14,19,32-33H,2-4H2,1H3,(H,36,37)(H3,22,26,28,34)(H3,23,27,29,35)/t7-,8+,9+,10+,13+,14+,19+/m0/s1
InChIKey
QILSSUGQKIREDG-BEAYCLROSA-N
Compound name
[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.15985 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.16713 218.6
[M+Na]+ 649.14907 223.2
[M-H]- 625.15257 207.8
[M+NH4]+ 644.19367 217.7
[M+K]+ 665.12301 225.0
[M+H-H2O]+ 609.15711 204.3
[M+HCOO]- 671.15805 219.5
[M+CH3COO]- 685.17370 223.6
[M+Na-2H]- 647.13452 204.1
[M]+ 626.15930 222.3
[M]- 626.16040 222.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.