CID 377153

Nsc658355

Structural Information

Molecular Formula
C18H18N4O4
SMILES
COC1=CC2=C3C4=C(C=CC(=C4N=C2C=C1)[N+](=O)[O-])N(CCN3)CCO
InChI
InChI=1S/C18H18N4O4/c1-26-11-2-3-13-12(10-11)17-16-14(21(8-9-23)7-6-19-17)4-5-15(22(24)25)18(16)20-13/h2-5,10,19,23H,6-9H2,1H3
InChIKey
VLNDNBAOBAIQOF-UHFFFAOYSA-N
Compound name
2-(13-methoxy-2-nitro-6,9,17-triazatetracyclo[8.7.1.05,18.011,16]octadeca-1,3,5(18),10,12,14,16-heptaen-6-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.1328 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.14008 183.5
[M+Na]+ 377.12202 190.5
[M-H]- 353.12552 184.9
[M+NH4]+ 372.16662 193.3
[M+K]+ 393.09596 185.6
[M+H-H2O]+ 337.13006 178.6
[M+HCOO]- 399.13100 197.0
[M+CH3COO]- 413.14665 208.0
[M+Na-2H]- 375.10747 192.8
[M]+ 354.13225 181.6
[M]- 354.13335 181.6
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.