CID 202196

Unii-8pyv52x857

Structural Information

Molecular Formula
C11H18N4O7
SMILES
C(C1(C23C(C4C(C(C2O)OC1(O4)O)O)C(N=C(N3)N)N)O)O
InChI
InChI=1S/C11H18N4O7/c12-7-2-4-3(17)5-6(18)10(2,15-8(13)14-7)9(19,1-16)11(20,21-4)22-5/h2-7,16-20H,1,12H2,(H3,13,14,15)
InChIKey
RZEZZMTUAUQGFF-UHFFFAOYSA-N
Compound name
3,5-diamino-13-(hydroxymethyl)-8,10-dioxa-2,4-diazatetracyclo[7.3.1.17,11.01,6]tetradec-3-ene-9,12,13,14-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

318.11755 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.12483 173.0
[M+Na]+ 341.10677 178.4
[M-H]- 317.11027 162.6
[M+NH4]+ 336.15137 188.8
[M+K]+ 357.08071 178.0
[M+H-H2O]+ 301.11481 166.7
[M+HCOO]- 363.11575 168.2
[M+CH3COO]- 377.13140 178.0
[M+Na-2H]- 339.09222 184.3
[M]+ 318.11700 172.8
[M]- 318.11810 172.8
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