CID 454211

Chembl432884

Structural Information

Molecular Formula
C27H24N2O3
SMILES
C1=CC=C2C(=C1)C3=CC=CN3[C@H](C(=O)N2CCC4=CC=C(C=C4)O)CC5=CC=C(C=C5)O
InChI
InChI=1S/C27H24N2O3/c30-21-11-7-19(8-12-21)15-17-29-25-5-2-1-4-23(25)24-6-3-16-28(24)26(27(29)32)18-20-9-13-22(31)14-10-20/h1-14,16,26,30-31H,15,17-18H2/t26-/m0/s1
InChIKey
DIDUXIXJWXPQGH-SANMLTNESA-N
Compound name
(5S)-7-[2-(4-hydroxyphenyl)ethyl]-5-[(4-hydroxyphenyl)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

424.17868 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18596 208.2
[M+Na]+ 447.16790 215.5
[M-H]- 423.17140 216.3
[M+NH4]+ 442.21250 217.4
[M+K]+ 463.14184 211.6
[M+H-H2O]+ 407.17594 199.1
[M+HCOO]- 469.17688 222.8
[M+CH3COO]- 483.19253 215.9
[M+Na-2H]- 445.15335 207.9
[M]+ 424.17813 206.1
[M]- 424.17923 206.1
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.