CID 51553

72170-35-5

Structural Information

Molecular Formula
C30H31N3O2S
SMILES
CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)C)C3=CC4=C(C=C3)SC5=CC=CC=C5N4CCCN(C)C
InChI
InChI=1S/C30H31N3O2S/c1-5-35-30(34)23-19-25(31-24-13-11-20(2)17-22(23)24)21-12-14-29-27(18-21)33(16-8-15-32(3)4)26-9-6-7-10-28(26)36-29/h6-7,9-14,17-19H,5,8,15-16H2,1-4H3
InChIKey
URGMRSUNXALJBF-UHFFFAOYSA-N
Compound name
ethyl 2-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]-6-methylquinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.21368 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.22096 222.7
[M+Na]+ 520.20290 228.7
[M-H]- 496.20640 229.0
[M+NH4]+ 515.24750 230.4
[M+K]+ 536.17684 221.9
[M+H-H2O]+ 480.21094 210.5
[M+HCOO]- 542.21188 232.0
[M+CH3COO]- 556.22753 229.0
[M+Na-2H]- 518.18835 223.7
[M]+ 497.21313 228.7
[M]- 497.21423 228.7
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.