CID 16074461

Schembl12021081

Structural Information

Molecular Formula
C21H14N4O5
SMILES
C1C(OC2=C(C(=O)N(C3=C2N1C4=CC=CC=C43)C5=CC=C(C=C5)[N+](=O)[O-])C#N)CO
InChI
InChI=1S/C21H14N4O5/c22-9-16-20-19-18(24(21(16)27)12-5-7-13(8-6-12)25(28)29)15-3-1-2-4-17(15)23(19)10-14(11-26)30-20/h1-8,14,26H,10-11H2
InChIKey
YAGLJUBIGAFJAY-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)-8-(4-nitrophenyl)-7-oxo-4-oxa-1,8-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,9(16),10,12,14-pentaene-6-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

402.0964 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.10368 198.9
[M+Na]+ 425.08562 209.7
[M-H]- 401.08912 202.4
[M+NH4]+ 420.13022 207.1
[M+K]+ 441.05956 197.2
[M+H-H2O]+ 385.09366 186.4
[M+HCOO]- 447.09460 211.3
[M+CH3COO]- 461.11025 226.2
[M+Na-2H]- 423.07107 204.0
[M]+ 402.09585 195.7
[M]- 402.09695 195.7
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.