CID 25108223

Chembl516474

Structural Information

Molecular Formula
C26H25N3O4
SMILES
CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=CC=CO5)/C2=O)C)C6=CC=CO6
InChI
InChI=1S/C26H25N3O4/c1-28-14-17(13-18-7-5-11-32-18)23(30)25(16-28)20(22-10-6-12-33-22)15-29(2)26(25)19-8-3-4-9-21(19)27-24(26)31/h3-13,20H,14-16H2,1-2H3,(H,27,31)/b17-13+/t20-,25+,26+/m1/s1
InChIKey
NSKZNTIRXGNUAA-KODGJLPZSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.1845 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.19178 203.5
[M+Na]+ 466.17372 213.3
[M-H]- 442.17722 216.7
[M+NH4]+ 461.21832 217.9
[M+K]+ 482.14766 208.5
[M+H-H2O]+ 426.18176 197.0
[M+HCOO]- 488.18270 217.6
[M+CH3COO]- 502.19835 213.3
[M+Na-2H]- 464.15917 196.7
[M]+ 443.18395 203.6
[M]- 443.18505 203.6
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.