CID 3072183

Brn 5370525

Structural Information

Molecular Formula
C31H25N5O4S2
SMILES
C1=CC=C(C=C1)N2C(=O)C(C(=O)N(C2=S)NCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)CNC6=CC=C(C=C6)O
InChI
InChI=1S/C31H25N5O4S2/c37-22-16-14-20(15-17-22)32-18-23-29(39)34(21-8-2-1-3-9-21)31(41)36(30(23)40)33-19-28(38)35-24-10-4-6-12-26(24)42-27-13-7-5-11-25(27)35/h1-17,23,32-33,37H,18-19H2
InChIKey
ZQRHVMLZIITQDY-UHFFFAOYSA-N
Compound name
5-[(4-hydroxyanilino)methyl]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

595.1348 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 596.14208 229.7
[M+Na]+ 618.12402 234.0
[M-H]- 594.12752 235.8
[M+NH4]+ 613.16862 228.7
[M+K]+ 634.09796 224.4
[M+H-H2O]+ 578.13206 218.2
[M+HCOO]- 640.13300 231.6
[M+CH3COO]- 654.14865 232.6
[M+Na-2H]- 616.10947 232.0
[M]+ 595.13425 228.2
[M]- 595.13535 228.2
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.