CID 44569243

Chembl512831

Structural Information

Molecular Formula
C32H33N3O4
SMILES
CN1C[C@@H]([C@@]2([C@@]13C4=CC=CC=C4NC3=O)CN(C/C(=C\C5=CC=C(C=C5)OC)/C2=O)C)C6=CC=C(C=C6)OC
InChI
InChI=1S/C32H33N3O4/c1-34-18-23(17-21-9-13-24(38-3)14-10-21)29(36)31(20-34)27(22-11-15-25(39-4)16-12-22)19-35(2)32(31)26-7-5-6-8-28(26)33-30(32)37/h5-17,27H,18-20H2,1-4H3,(H,33,37)/b23-17+/t27-,31+,32+/m1/s1
InChIKey
FKVYUWBEARAXJY-IMQXWHGBSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

523.24713 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.25441 232.2
[M+Na]+ 546.23635 239.7
[M-H]- 522.23985 242.0
[M+NH4]+ 541.28095 241.9
[M+K]+ 562.21029 231.3
[M+H-H2O]+ 506.24439 219.7
[M+HCOO]- 568.24533 242.2
[M+CH3COO]- 582.26098 238.2
[M+Na-2H]- 544.22180 225.5
[M]+ 523.24658 229.7
[M]- 523.24768 229.7
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

No patent data available for this compound.