CID 122180708

1783856-36-9

Structural Information

Molecular Formula
C14H11N5O3
SMILES
C1=CC=C2C(=C1)C3=NC4=NON=C4N=C3N2CCCC(=O)O
InChI
InChI=1S/C14H11N5O3/c20-10(21)6-3-7-19-9-5-2-1-4-8(9)11-14(19)16-13-12(15-11)17-22-18-13/h1-2,4-5H,3,6-7H2,(H,20,21)
InChIKey
IMVAHFIQCOJFIE-UHFFFAOYSA-N
Compound name
4-(13-oxa-8,10,12,14,16-pentazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,11,14-heptaen-8-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

297.08618 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.09346 165.0
[M+Na]+ 320.07540 177.9
[M-H]- 296.07890 166.1
[M+NH4]+ 315.12000 178.2
[M+K]+ 336.04934 173.7
[M+H-H2O]+ 280.08344 156.2
[M+HCOO]- 342.08438 182.1
[M+CH3COO]- 356.10003 176.6
[M+Na-2H]- 318.06085 171.4
[M]+ 297.08563 172.7
[M]- 297.08673 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe