CID 16075495

2,7-quinolinediol, 1,2-dihydro-2-[2-[3-hydroxy-10-[(4'-methoxy[1,1'-biphenyl]-4-yl)(phenylamino)methyl]-10h-phenothiazin-2-yl]ethyl]-4-methyl-

Structural Information

Molecular Formula
C44H39N3O4S
SMILES
CC1=CC(NC2=C1C=CC(=C2)O)(CCC3=CC4=C(C=C3O)SC5=CC=CC=C5N4C(C6=CC=C(C=C6)C7=CC=C(C=C7)OC)NC8=CC=CC=C8)O
InChI
InChI=1S/C44H39N3O4S/c1-28-27-44(50,46-37-25-34(48)18-21-36(28)37)23-22-32-24-39-42(26-40(32)49)52-41-11-7-6-10-38(41)47(39)43(45-33-8-4-3-5-9-33)31-14-12-29(13-15-31)30-16-19-35(51-2)20-17-30/h3-21,24-27,43,45-46,48-50H,22-23H2,1-2H3
InChIKey
LURIXOPXBTVAFL-UHFFFAOYSA-N
Compound name
2-[2-[10-[anilino-[4-(4-methoxyphenyl)phenyl]methyl]-3-hydroxyphenothiazin-2-yl]ethyl]-4-methyl-1H-quinoline-2,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

705.2661 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.27338 257.6
[M+Na]+ 728.25532 259.7
[M-H]- 704.25882 264.9
[M+NH4]+ 723.29992 253.5
[M+K]+ 744.22926 251.5
[M+H-H2O]+ 688.26336 241.6
[M+HCOO]- 750.26430 257.9
[M+CH3COO]- 764.27995 257.6
[M+Na-2H]- 726.24077 259.1
[M]+ 705.26555 255.6
[M]- 705.26665 255.6
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.