CID 456529

93806-84-9

Structural Information

Molecular Formula
C13H20N4O7
SMILES
CC(CNC([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O)C(=O)O)N
InChI
InChI=1S/C13H20N4O7/c1-5(14)4-15-7(12(21)22)10-8(19)9(20)11(24-10)17-3-2-6(18)16-13(17)23/h2-3,5,7-11,15,19-20H,4,14H2,1H3,(H,21,22)(H,16,18,23)/t5?,7?,8-,9+,10+,11+/m0/s1
InChIKey
IBIDEMAXBPPVTO-WRHHFADMSA-N
Compound name
2-(2-aminopropylamino)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.1332 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.14048 175.9
[M+Na]+ 367.12242 180.5
[M-H]- 343.12592 175.8
[M+NH4]+ 362.16702 183.1
[M+K]+ 383.09636 179.0
[M+H-H2O]+ 327.13046 168.1
[M+HCOO]- 389.13140 189.1
[M+CH3COO]- 403.14705 209.5
[M+Na-2H]- 365.10787 172.6
[M]+ 344.13265 172.5
[M]- 344.13375 172.5
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.