CID 495900

Nsc672229

Structural Information

Molecular Formula
C27H21BrN2O4
SMILES
C1C2C(C3C(C2(C4=CC=CC=C4NC1=O)O)C(=O)NC5=CC=CC=C5C3=O)C6=CC=C(C=C6)Br
InChI
InChI=1S/C27H21BrN2O4/c28-15-11-9-14(10-12-15)22-18-13-21(31)29-20-8-4-2-6-17(20)27(18,34)24-23(22)25(32)16-5-1-3-7-19(16)30-26(24)33/h1-12,18,22-24,34H,13H2,(H,29,31)(H,30,33)
InChIKey
BEYPYNZXQJGYRN-UHFFFAOYSA-N
Compound name
13-(4-bromophenyl)-2-hydroxy-9,22-diazapentacyclo[12.9.0.02,12.03,8.016,21]tricosa-3,5,7,16,18,20-hexaene-10,15,23-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.0685 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.07578 220.7
[M+Na]+ 539.05772 232.1
[M-H]- 515.06122 229.8
[M+NH4]+ 534.10232 232.3
[M+K]+ 555.03166 222.4
[M+H-H2O]+ 499.06576 220.8
[M+HCOO]- 561.06670 227.0
[M+CH3COO]- 575.08235 227.6
[M+Na-2H]- 537.04317 220.2
[M]+ 516.06795 228.4
[M]- 516.06905 228.4
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.