CID 454214

Chembl43702

Structural Information

Molecular Formula
C31H27N3O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCCN3C4=CC=CC=C4C5=CC=CN5[C@H](C3=O)CC6=CC=C(C=C6)O
InChI
InChI=1S/C31H27N3O4/c35-22-15-13-21(14-16-22)20-28-31(38)33(27-11-4-3-10-25(27)26-12-7-19-32(26)28)17-5-6-18-34-29(36)23-8-1-2-9-24(23)30(34)37/h1-4,7-16,19,28,35H,5-6,17-18,20H2/t28-/m0/s1
InChIKey
CWLDJPDZNJXKEB-NDEPHWFRSA-N
Compound name
2-[4-[(5S)-5-[(4-hydroxyphenyl)methyl]-6-oxo-5H-pyrrolo[1,2-d][1,4]benzodiazepin-7-yl]butyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

505.20016 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.20744 229.9
[M+Na]+ 528.18938 237.8
[M-H]- 504.19288 239.4
[M+NH4]+ 523.23398 237.8
[M+K]+ 544.16332 232.6
[M+H-H2O]+ 488.19742 219.9
[M+HCOO]- 550.19836 242.7
[M+CH3COO]- 564.21401 236.4
[M+Na-2H]- 526.17483 225.1
[M]+ 505.19961 230.1
[M]- 505.20071 230.1
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.