CID 363193

Nsc627867

Structural Information

Molecular Formula
C41H30N2O2S
SMILES
CN1C2(C3C(C1(C4=C(SC(=C42)C5=CC=CC=C5)C6=CC=CC=C6)C7=CC=CC=C7)C(=O)N(C3=O)C8=CC=CC=C8)C9=CC=CC=C9
InChI
InChI=1S/C41H30N2O2S/c1-42-40(29-21-11-4-12-22-29)32-33(37(28-19-9-3-10-20-28)46-36(32)27-17-7-2-8-18-27)41(42,30-23-13-5-14-24-30)35-34(40)38(44)43(39(35)45)31-25-15-6-16-26-31/h2-26,34-35H,1H3
InChIKey
UTEUJMQYIJTBGW-UHFFFAOYSA-N
Compound name
13-methyl-1,3,5,7,10-pentakis-phenyl-4-thia-10,13-diazatetracyclo[5.5.1.02,6.08,12]trideca-2,5-diene-9,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.2028 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.21008 244.9
[M+Na]+ 637.19202 255.1
[M-H]- 613.19552 264.1
[M+NH4]+ 632.23662 258.4
[M+K]+ 653.16596 246.7
[M+H-H2O]+ 597.20006 235.3
[M+HCOO]- 659.20100 257.2
[M+CH3COO]- 673.21665 252.5
[M+Na-2H]- 635.17747 235.7
[M]+ 614.20225 249.4
[M]- 614.20335 249.4
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.