CID 5080672

Ethanone, 1,1',1'',1'''-(hexahydro-5,2,6-(iminomethenimino)-1h-imidazo(4,5-b)pyrazine-1,3,8,10(2h)-tetrayl)tetrakis-

Structural Information

Molecular Formula
C14H20N6O4
SMILES
CC(=O)N1C2C3NC4C(N2)N(C(C1N3C(=O)C)N4C(=O)C)C(=O)C
InChI
InChI=1S/C14H20N6O4/c1-5(21)17-9-10-16-12-11(15-9)19(7(3)23)14(20(12)8(4)24)13(17)18(10)6(2)22/h9-16H,1-4H3
InChIKey
HVYHGOIMTRVUCH-UHFFFAOYSA-N
Compound name
1-(6,8,12-triacetyl-2,4,6,8,10,12-hexazatetracyclo[5.5.0.03,11.05,9]dodecan-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

336.1546 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16188 189.9
[M+Na]+ 359.14382 199.5
[M-H]- 335.14732 186.0
[M+NH4]+ 354.18842 204.0
[M+K]+ 375.11776 194.8
[M+H-H2O]+ 319.15186 184.4
[M+HCOO]- 381.15280 189.5
[M+CH3COO]- 395.16845 195.2
[M+Na-2H]- 357.12927 189.3
[M]+ 336.15405 191.4
[M]- 336.15515 191.4
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

patents stripe