CID 3072177

Brn 5370343

Structural Information

Molecular Formula
C32H27N5O3S2
SMILES
CC1=CC=CC=C1NCC2C(=O)N(C(=S)N(C2=O)NCC(=O)N3C4=CC=CC=C4SC5=CC=CC=C53)C6=CC=CC=C6
InChI
InChI=1S/C32H27N5O3S2/c1-21-11-5-6-14-24(21)33-19-23-30(39)35(22-12-3-2-4-13-22)32(41)37(31(23)40)34-20-29(38)36-25-15-7-9-17-27(25)42-28-18-10-8-16-26(28)36/h2-18,23,33-34H,19-20H2,1H3
InChIKey
NQUNPQRDLJNKMB-UHFFFAOYSA-N
Compound name
5-[(2-methylanilino)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

593.1555 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.16278 233.2
[M+Na]+ 616.14472 238.0
[M-H]- 592.14822 240.4
[M+NH4]+ 611.18932 233.1
[M+K]+ 632.11866 227.9
[M+H-H2O]+ 576.15276 221.1
[M+HCOO]- 638.15370 236.0
[M+CH3COO]- 652.16935 236.4
[M+Na-2H]- 614.13017 234.5
[M]+ 593.15495 232.1
[M]- 593.15605 232.1
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.