CID 3053220

69628-31-5

Structural Information

Molecular Formula
C27H27N5O4
SMILES
CN1C2=C(N=CC=C2)N(C3=CC=CC=C3C1=O)C(=O)CN4CCN(CC4)CC5=CC6=C(C=C5)OCO6
InChI
InChI=1S/C27H27N5O4/c1-29-22-7-4-10-28-26(22)32(21-6-3-2-5-20(21)27(29)34)25(33)17-31-13-11-30(12-14-31)16-19-8-9-23-24(15-19)36-18-35-23/h2-10,15H,11-14,16-18H2,1H3
InChIKey
BUTVPGBYRNCVMO-UHFFFAOYSA-N
Compound name
11-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetyl]-5-methylpyrido[2,3-b][1,4]benzodiazepin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

485.2063 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.21358 226.7
[M+Na]+ 508.19552 239.0
[M+NH4]+ 503.24012 231.1
[M+K]+ 524.16946 234.7
[M-H]- 484.19902 232.1
[M+Na-2H]- 506.18097 228.0
[M]+ 485.20575 230.0
[M]- 485.20685 230.0
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

patents stripe