CID 393362

Nsc695169

Structural Information

Molecular Formula
C20H14N2O3
SMILES
CC12C3=C4C=CC=C3OC5=C1C(=CC(=C5)N)OC6=CC(=CC(=C26)O4)N
InChI
InChI=1S/C20H14N2O3/c1-20-17-11-3-2-4-12(17)24-14-6-10(22)8-16(19(14)20)25-15-7-9(21)5-13(23-11)18(15)20/h2-8H,21-22H2,1H3
InChIKey
BCTNDZQXDUOJQR-UHFFFAOYSA-N
Compound name
1-methyl-8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene-5,11-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.10043 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.10771 176.5
[M+Na]+ 353.08965 185.8
[M-H]- 329.09315 182.9
[M+NH4]+ 348.13425 192.8
[M+K]+ 369.06359 184.1
[M+H-H2O]+ 313.09769 165.5
[M+HCOO]- 375.09863 187.6
[M+CH3COO]- 389.11428 186.7
[M+Na-2H]- 351.07510 187.4
[M]+ 330.09988 180.5
[M]- 330.10098 180.5
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

No patent data available for this compound.