CID 3088831

119464-17-4

Structural Information

Molecular Formula
C23H25N3O2
SMILES
C1CCN2C(C1)C3C4=C(CCN3C2C5=C(C=C(C=C5)O)O)C6=CC=CC=C6N4
InChI
InChI=1S/C23H25N3O2/c27-14-8-9-17(20(28)13-14)23-25-11-4-3-7-19(25)22-21-16(10-12-26(22)23)15-5-1-2-6-18(15)24-21/h1-2,5-6,8-9,13,19,22-24,27-28H,3-4,7,10-12H2
InChIKey
IVCZNPQISGPEQA-UHFFFAOYSA-N
Compound name
4-(8,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),14,16,18-tetraen-9-yl)benzene-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

375.19467 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.20195 188.1
[M+Na]+ 398.18389 195.2
[M-H]- 374.18739 190.8
[M+NH4]+ 393.22849 201.5
[M+K]+ 414.15783 186.4
[M+H-H2O]+ 358.19193 179.1
[M+HCOO]- 420.19287 195.8
[M+CH3COO]- 434.20852 195.4
[M+Na-2H]- 396.16934 186.9
[M]+ 375.19412 182.7
[M]- 375.19522 182.7
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.