CID 122688

Fr900403

Structural Information

Molecular Formula
C16H23N7O5
SMILES
CCC(C)C(C(=O)NC1C(C(OC1C(=O)O)N2C=NC3=C(N=CN=C32)N)O)N
InChI
InChI=1S/C16H23N7O5/c1-3-6(2)7(17)14(25)22-8-10(24)15(28-11(8)16(26)27)23-5-21-9-12(18)19-4-20-13(9)23/h4-8,10-11,15,24H,3,17H2,1-2H3,(H,22,25)(H,26,27)(H2,18,19,20)
InChIKey
UGBUVVBCVYWCSO-UHFFFAOYSA-N
Compound name
3-[(2-amino-3-methylpentanoyl)amino]-5-(6-aminopurin-9-yl)-4-hydroxyoxolane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

393.17606 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.18334 190.4
[M+Na]+ 416.16528 195.3
[M-H]- 392.16878 192.1
[M+NH4]+ 411.20988 196.8
[M+K]+ 432.13922 194.2
[M+H-H2O]+ 376.17332 181.9
[M+HCOO]- 438.17426 204.1
[M+CH3COO]- 452.18991 226.7
[M+Na-2H]- 414.15073 186.8
[M]+ 393.17551 189.7
[M]- 393.17661 189.7
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.