CID 3457081

195072-19-6

Structural Information

Molecular Formula
C20H18N2O6
SMILES
C1=CC2=C3C(=CC=C4C3=C1C(=O)N(C4=O)CCCO)C(=O)N(C2=O)CCCO
InChI
InChI=1S/C20H18N2O6/c23-9-1-7-21-17(25)11-3-5-13-16-14(6-4-12(15(11)16)18(21)26)20(28)22(19(13)27)8-2-10-24/h3-6,23-24H,1-2,7-10H2
InChIKey
NAUSJMSIULQNJX-UHFFFAOYSA-N
Compound name
6,13-bis(3-hydroxypropyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

382.1165 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.12378 189.8
[M+Na]+ 405.10572 197.9
[M-H]- 381.10922 189.0
[M+NH4]+ 400.15032 201.0
[M+K]+ 421.07966 192.6
[M+H-H2O]+ 365.11376 180.8
[M+HCOO]- 427.11470 199.4
[M+CH3COO]- 441.13035 222.3
[M+Na-2H]- 403.09117 192.3
[M]+ 382.11595 193.8
[M]- 382.11705 193.8
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