CID 491714

2',3'-epoxytcn

Structural Information

Molecular Formula
C13H14N6O3
SMILES
CN1C2=NC=NC3=C2C(=CN3C4C5C(O5)C(O4)CO)C(=N1)N
InChI
InChI=1S/C13H14N6O3/c1-18-11-7-5(10(14)17-18)2-19(12(7)16-4-15-11)13-9-8(22-9)6(3-20)21-13/h2,4,6,8-9,13,20H,3H2,1H3,(H2,14,17)
InChIKey
XBOPUDPVRIGBOA-UHFFFAOYSA-N
Compound name
[4-(5-amino-7-methyl-2,6,7,9,11-pentazatricyclo[6.3.1.04,12]dodeca-1(12),3,5,8,10-pentaen-2-yl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.11273 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12001 180.8
[M+Na]+ 325.10195 195.1
[M-H]- 301.10545 184.5
[M+NH4]+ 320.14655 188.2
[M+K]+ 341.07589 189.0
[M+H-H2O]+ 285.10999 172.9
[M+HCOO]- 347.11093 193.7
[M+CH3COO]- 361.12658 190.7
[M+Na-2H]- 323.08740 182.6
[M]+ 302.11218 188.0
[M]- 302.11328 188.0
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.