CID 118868

Einecs 252-714-9

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 192.0
[M+Na]+ 415.07632 203.9
[M-H]- 391.07982 201.4
[M+NH4]+ 410.12092 208.0
[M+K]+ 431.05026 196.4
[M+H-H2O]+ 375.08436 181.5
[M+HCOO]- 437.08530 207.4
[M+CH3COO]- 451.10095 202.9
[M+Na-2H]- 413.06177 200.7
[M]+ 392.08655 200.8
[M]- 392.08765 200.8
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.