CID 124236

Trombodipine

Structural Information

Molecular Formula
C21H24N2O7S
SMILES
CCOC(=O)C1=C(NC(=C(C1C)C(=O)OCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C)C
InChI
InChI=1S/C21H24N2O7S/c1-5-29-20(25)17-12(2)18(14(4)22-13(17)3)21(26)30-11-10-23-19(24)15-8-6-7-9-16(15)31(23,27)28/h6-9,12,22H,5,10-11H2,1-4H3
InChIKey
MCNAAGLIGWJLQX-UHFFFAOYSA-N
Compound name
3-O-ethyl 5-O-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl] 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

246
Patents

448.13043 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.13771 204.3
[M+Na]+ 471.11965 213.8
[M+NH4]+ 466.16425 208.5
[M+K]+ 487.09359 208.2
[M-H]- 447.12315 203.1
[M+Na-2H]- 469.10510 206.0
[M]+ 448.12988 205.5
[M]- 448.13098 205.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe