CID 16075492

1-[2-[10-[anilino-(4-phenylphenyl)methyl]-3-hydroxy-phenothiazin-2-yl]ethyl]-2-phenyl-quinazolin-4-one

Structural Information

Molecular Formula
C47H36N4O2S
SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C(NC3=CC=CC=C3)N4C5=CC=CC=C5SC6=C4C=C(C(=C6)O)CCN7C8=CC=CC=C8C(=O)N=C7C9=CC=CC=C9
InChI
InChI=1S/C47H36N4O2S/c52-42-31-44-41(30-36(42)28-29-50-39-21-11-10-20-38(39)47(53)49-45(50)34-16-6-2-7-17-34)51(40-22-12-13-23-43(40)54-44)46(48-37-18-8-3-9-19-37)35-26-24-33(25-27-35)32-14-4-1-5-15-32/h1-27,30-31,46,48,52H,28-29H2
InChIKey
GZLSDNNGBGAQQW-UHFFFAOYSA-N
Compound name
1-[2-[10-[anilino-(4-phenylphenyl)methyl]-3-hydroxyphenothiazin-2-yl]ethyl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

720.2559 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.26318 261.6
[M+Na]+ 743.24512 264.4
[M-H]- 719.24862 272.8
[M+NH4]+ 738.28972 254.7
[M+K]+ 759.21906 253.5
[M+H-H2O]+ 703.25316 243.1
[M+HCOO]- 765.25410 265.4
[M+CH3COO]- 779.26975 261.7
[M+Na-2H]- 741.23057 263.6
[M]+ 720.25535 258.6
[M]- 720.25645 258.6
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.