CID 16075490

1h-isoindole-1,3(2h)-dione, 2-[[10-[[1,1'-biphenyl]-4-yl(phenylamino)methyl]-3-hydroxy-10h-phenothiazin-2-yl]methyl]-

Structural Information

Molecular Formula
C40H29N3O3S
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)CN7C(=O)C8=CC=CC=C8C7=O
InChI
InChI=1S/C40H29N3O3S/c44-35-24-37-34(23-29(35)25-42-39(45)31-15-7-8-16-32(31)40(42)46)43(33-17-9-10-18-36(33)47-37)38(41-30-13-5-2-6-14-30)28-21-19-27(20-22-28)26-11-3-1-4-12-26/h1-24,38,41,44H,25H2
InChIKey
BXTDNZFXEHFNDJ-UHFFFAOYSA-N
Compound name
2-[[10-[anilino-(4-phenylphenyl)methyl]-3-hydroxyphenothiazin-2-yl]methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.193 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.20028 245.9
[M+Na]+ 654.18222 250.7
[M-H]- 630.18572 258.3
[M+NH4]+ 649.22682 246.7
[M+K]+ 670.15616 241.5
[M+H-H2O]+ 614.19026 232.2
[M+HCOO]- 676.19120 253.2
[M+CH3COO]- 690.20685 249.4
[M+Na-2H]- 652.16767 244.6
[M]+ 631.19245 245.3
[M]- 631.19355 245.3
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.