CID 104462

53304-33-9

Structural Information

Molecular Formula
C24H12N2OS
SMILES
C1=CC=C2C(=C1)C3=C4C(=CC=C5C4=C(C=C3)C6=NC7=CC=CC=C7N6C5=O)S2
InChI
InChI=1S/C24H12N2OS/c27-24-16-11-12-20-22-14(13-5-1-4-8-19(13)28-20)9-10-15(21(16)22)23-25-17-6-2-3-7-18(17)26(23)24/h1-12H
InChIKey
JJPFKJSNRLSDKT-UHFFFAOYSA-N
Compound name
16-thia-3,10-diazaheptacyclo[13.10.2.02,10.04,9.012,26.017,22.023,27]heptacosa-1(26),2,4,6,8,12,14,17,19,21,23(27),24-dodecaen-11-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

376.06705 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.07433 183.6
[M+Na]+ 399.05627 198.5
[M-H]- 375.05977 190.3
[M+NH4]+ 394.10087 201.5
[M+K]+ 415.03021 189.8
[M+H-H2O]+ 359.06431 173.9
[M+HCOO]- 421.06525 197.4
[M+CH3COO]- 435.08090 195.0
[M+Na-2H]- 397.04172 193.9
[M]+ 376.06650 193.8
[M]- 376.06760 193.8
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

patents stripe