CID 5279400

Schembl646697

Structural Information

Molecular Formula
C28H30N4O3
SMILES
COC1=CC=CC(=C1)C2(C3=CC=CC=C3NC(=O)C(N2)NC(=O)C4CCNCC4)C5=CC=CC=C5
InChI
InChI=1S/C28H30N4O3/c1-35-22-11-7-10-21(18-22)28(20-8-3-2-4-9-20)23-12-5-6-13-24(23)30-27(34)25(32-28)31-26(33)19-14-16-29-17-15-19/h2-13,18-19,25,29,32H,14-17H2,1H3,(H,30,34)(H,31,33)
InChIKey
DBFXTMPCCTUNNS-UHFFFAOYSA-N
Compound name
N-[5-(3-methoxyphenyl)-2-oxo-5-phenyl-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]piperidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

470.23178 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.23906 219.6
[M+Na]+ 493.22100 221.0
[M-H]- 469.22450 224.6
[M+NH4]+ 488.26560 222.3
[M+K]+ 509.19494 217.4
[M+H-H2O]+ 453.22904 206.3
[M+HCOO]- 515.22998 226.5
[M+CH3COO]- 529.24563 222.6
[M+Na-2H]- 491.20645 219.4
[M]+ 470.23123 207.0
[M]- 470.23233 207.0
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.