CID 118868

35763-62-3

Structural Information

Molecular Formula
C26H16O2S
SMILES
COC1=C(C(=O)C2=C3C1=CC=C4C3=C(C=C2)C5=CC=CC=C5S4)C6=CC=CC=C6
InChI
InChI=1S/C26H16O2S/c1-28-26-19-13-14-21-24-17(16-9-5-6-10-20(16)29-21)11-12-18(23(19)24)25(27)22(26)15-7-3-2-4-8-15/h2-14H,1H3
InChIKey
AWXCEFQSHXRBSB-UHFFFAOYSA-N
Compound name
13-methoxy-14-phenyl-8-thiapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,13,16(20),17-nonaen-15-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

392.0871 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.09438 188.3
[M+Na]+ 415.07632 211.0
[M+NH4]+ 410.12092 200.8
[M+K]+ 431.05026 195.9
[M-H]- 391.07982 197.3
[M+Na-2H]- 413.06177 199.4
[M]+ 392.08655 195.5
[M]- 392.08765 195.5
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.