CID 505863

Schembl12290208

Structural Information

Molecular Formula
C20H17N3O4
SMILES
CC1(COC(OC1)C2=CC3=C(C=C2)N4C(=NC5=C(C4=O)C=NC=C5)C3=O)C
InChI
InChI=1S/C20H17N3O4/c1-20(2)9-26-19(27-10-20)11-3-4-15-12(7-11)16(24)17-22-14-5-6-21-8-13(14)18(25)23(15)17/h3-8,19H,9-10H2,1-2H3
InChIKey
MIKKQLUXOXIUCY-UHFFFAOYSA-N
Compound name
14-(5,5-dimethyl-1,3-dioxan-2-yl)-2,6,10-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),4,6,11(16),12,14-heptaene-9,17-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

363.12192 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.12920 185.6
[M+Na]+ 386.11114 197.3
[M-H]- 362.11464 193.0
[M+NH4]+ 381.15574 198.0
[M+K]+ 402.08508 193.6
[M+H-H2O]+ 346.11918 174.8
[M+HCOO]- 408.12012 198.2
[M+CH3COO]- 422.13577 196.1
[M+Na-2H]- 384.09659 189.9
[M]+ 363.12137 188.8
[M]- 363.12247 188.8
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