CID 454210

Chembl42401

Structural Information

Molecular Formula
C20H18N2O2
SMILES
CN1C2=CC=CC=C2C3=CC=CN3[C@H](C1=O)CC4=CC=C(C=C4)O
InChI
InChI=1S/C20H18N2O2/c1-21-17-6-3-2-5-16(17)18-7-4-12-22(18)19(20(21)24)13-14-8-10-15(23)11-9-14/h2-12,19,23H,13H2,1H3/t19-/m0/s1
InChIKey
AYJSNKDXHVXBOA-IBGZPJMESA-N
Compound name
(5S)-5-[(4-hydroxyphenyl)methyl]-7-methyl-5H-pyrrolo[1,2-d][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.13684 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.14412 177.0
[M+Na]+ 341.12606 186.1
[M-H]- 317.12956 183.7
[M+NH4]+ 336.17066 191.5
[M+K]+ 357.10000 183.3
[M+H-H2O]+ 301.13410 169.4
[M+HCOO]- 363.13504 194.3
[M+CH3COO]- 377.15069 187.6
[M+Na-2H]- 339.11151 179.5
[M]+ 318.13629 175.3
[M]- 318.13739 175.3
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.