CID 146616140

2253748-36-4

Structural Information

Molecular Formula
C23H18BrNO2S
SMILES
CCC(CC)N1C(=O)C2=C3C(=CC(=C4C3=C(C=C2)C5=CC=CC=C5S4)Br)C1=O
InChI
InChI=1S/C23H18BrNO2S/c1-3-12(4-2)25-22(26)15-10-9-14-13-7-5-6-8-18(13)28-21-17(24)11-16(23(25)27)19(15)20(14)21/h5-12H,3-4H2,1-2H3
InChIKey
FLJAAPMGHZNCBW-UHFFFAOYSA-N
Compound name
10-bromo-14-pentan-3-yl-8-thia-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

451.02417 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.03145 192.3
[M+Na]+ 474.01339 206.6
[M-H]- 450.01689 199.8
[M+NH4]+ 469.05799 209.2
[M+K]+ 489.98733 193.7
[M+H-H2O]+ 434.02143 190.1
[M+HCOO]- 496.02237 203.3
[M+CH3COO]- 510.03802 204.4
[M+Na-2H]- 471.99884 199.7
[M]+ 451.02362 220.1
[M]- 451.02472 220.1
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

patents stripe