CID 16075494

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

Structural Information

Molecular Formula
C43H37N3O3S
SMILES
CC1=CC(NC2=C1C=CC(=C2)O)(CCC3=CC4=C(C=C3O)SC5=CC=CC=C5N4C(C6=CC=C(C=C6)C7=CC=CC=C7)NC8=CC=CC=C8)O
InChI
InChI=1S/C43H37N3O3S/c1-28-27-43(49,45-36-25-34(47)20-21-35(28)36)23-22-32-24-38-41(26-39(32)48)50-40-15-9-8-14-37(40)46(38)42(44-33-12-6-3-7-13-33)31-18-16-30(17-19-31)29-10-4-2-5-11-29/h2-21,24-27,42,44-45,47-49H,22-23H2,1H3
InChIKey
XZFNHYCKIGFJPV-UHFFFAOYSA-N
Compound name
2-[2-[10-[anilino-(4-phenylphenyl)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

675.25555 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.26283 250.1
[M+Na]+ 698.24477 252.6
[M-H]- 674.24827 257.3
[M+NH4]+ 693.28937 247.3
[M+K]+ 714.21871 243.1
[M+H-H2O]+ 658.25281 234.5
[M+HCOO]- 720.25375 250.9
[M+CH3COO]- 734.26940 250.6
[M+Na-2H]- 696.23022 252.3
[M]+ 675.25500 246.3
[M]- 675.25610 246.3
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.