CID 16075493

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

Structural Information

Molecular Formula
C48H38N4O3S
SMILES
COC1=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/C48H38N4O3S/c1-55-38-26-24-33(25-27-38)32-20-22-35(23-21-32)47(49-37-14-6-3-7-15-37)52-41-18-10-11-19-44(41)56-45-31-43(53)36(30-42(45)52)28-29-51-40-17-9-8-16-39(40)48(54)50-46(51)34-12-4-2-5-13-34/h2-27,30-31,47,49,53H,28-29H2,1H3
InChIKey
VIPKNUYPPDHZRC-UHFFFAOYSA-N
Compound name
1-[2-[10-[anilino-[4-(4-methoxyphenyl)phenyl]methyl]-3-hydroxyphenothiazin-2-yl]ethyl]-2-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

750.2665 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.27378 269.1
[M+Na]+ 773.25572 271.4
[M-H]- 749.25922 280.3
[M+NH4]+ 768.30032 260.9
[M+K]+ 789.22966 261.8
[M+H-H2O]+ 733.26376 250.1
[M+HCOO]- 795.26470 272.4
[M+CH3COO]- 809.28035 268.7
[M+Na-2H]- 771.24117 270.2
[M]+ 750.26595 267.8
[M]- 750.26705 267.8
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.