CID 393363

Nsc695170

Structural Information

Molecular Formula
C19H13N3O3
SMILES
C1=C(C=C2C3=C1OC4=CC(=CC5=C4C3C6=C(O5)C=C(C=C6O2)N)N)N
InChI
InChI=1S/C19H13N3O3/c20-7-1-10-16-11(2-7)24-14-5-9(22)6-15-18(14)19(16)17-12(23-10)3-8(21)4-13(17)25-15/h1-6,19H,20-22H2
InChIKey
LUOIXKQZXPGMRR-UHFFFAOYSA-N
Compound name
8,14,22-trioxahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene-5,11,17-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.0957 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.10298 177.2
[M+Na]+ 354.08492 185.8
[M-H]- 330.08842 183.2
[M+NH4]+ 349.12952 191.2
[M+K]+ 370.05886 184.3
[M+H-H2O]+ 314.09296 167.1
[M+HCOO]- 376.09390 189.1
[M+CH3COO]- 390.10955 186.9
[M+Na-2H]- 352.07037 186.8
[M]+ 331.09515 179.7
[M]- 331.09625 179.7
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.