CID 25108095

Chembl507358

Structural Information

Molecular Formula
C37H35N3O4
SMILES
CN1C/C(=C\C2=CC=CC=C2OC)/C(=O)[C@]3(C1)[C@H]([C@@H](N[C@]34C5=CC=CC=C5NC4=O)C6=CC=CC=C6)C7=CC=CC=C7OC
InChI
InChI=1S/C37H35N3O4/c1-40-22-26(21-25-15-7-11-19-30(25)43-2)34(41)36(23-40)32(27-16-8-12-20-31(27)44-3)33(24-13-5-4-6-14-24)39-37(36)28-17-9-10-18-29(28)38-35(37)42/h4-21,32-33,39H,22-23H2,1-3H3,(H,38,42)/b26-21+/t32-,33-,36-,37-/m0/s1
InChIKey
CDOCJGWDLJDJOK-GTRVGHMISA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

585.26276 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.27004 246.9
[M+Na]+ 608.25198 252.6
[M-H]- 584.25548 257.9
[M+NH4]+ 603.29658 252.4
[M+K]+ 624.22592 242.8
[M+H-H2O]+ 568.26002 232.3
[M+HCOO]- 630.26096 254.5
[M+CH3COO]- 644.27661 250.7
[M+Na-2H]- 606.23743 239.0
[M]+ 585.26221 241.3
[M]- 585.26331 241.3
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

No patent data available for this compound.