CID 601365

2-(16,18-dioxo-17-azapentacyclo[6.6.5.0~2,7~.0~9,14~.0~15,19~]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid

Structural Information

Molecular Formula
C25H17NO4
SMILES
C1=CC=C2C3C4C(C(C2=C1)C5=CC=CC=C35)C(=O)N(C4=O)C6=CC=CC=C6C(=O)O
InChI
InChI=1S/C25H17NO4/c27-23-21-19-13-7-1-2-8-14(13)20(16-10-4-3-9-15(16)19)22(21)24(28)26(23)18-12-6-5-11-17(18)25(29)30/h1-12,19-22H,(H,29,30)
InChIKey
KYBLCSMSEXHJLG-UHFFFAOYSA-N
Compound name
2-(16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaen-17-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

395.11575 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.12303 187.1
[M+Na]+ 418.10497 192.5
[M-H]- 394.10847 192.7
[M+NH4]+ 413.14957 201.9
[M+K]+ 434.07891 186.5
[M+H-H2O]+ 378.11301 176.6
[M+HCOO]- 440.11395 196.0
[M+CH3COO]- 454.12960 195.1
[M+Na-2H]- 416.09042 189.4
[M]+ 395.11520 188.5
[M]- 395.11630 188.5
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

patents stripe