CID 459945

Mhcea

Structural Information

Molecular Formula
C14H23N9O4
SMILES
CN(CCNC(=O)NN)CC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C14H23N9O4/c1-22(3-2-17-14(26)21-16)4-7-9(24)10(25)13(27-7)23-6-20-8-11(15)18-5-19-12(8)23/h5-7,9-10,13,24-25H,2-4,16H2,1H3,(H2,15,18,19)(H2,17,21,26)
InChIKey
IKVKYHNGRNWNCO-UHFFFAOYSA-N
Compound name
1-amino-3-[2-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

381.1873 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.19458 182.7
[M+Na]+ 404.17652 187.8
[M-H]- 380.18002 185.9
[M+NH4]+ 399.22112 190.1
[M+K]+ 420.15046 186.8
[M+H-H2O]+ 364.18456 173.0
[M+HCOO]- 426.18550 202.2
[M+CH3COO]- 440.20115 229.6
[M+Na-2H]- 402.16197 184.4
[M]+ 381.18675 182.2
[M]- 381.18785 182.2
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

patents stripe