CID 133371

Ciladopa

Structural Information

Molecular Formula
C21H26N2O4
SMILES
COC1=C(C=C(C=C1)[C@@H](CN2CCN(CC2)C3=CC=CC=CC3=O)O)OC
InChI
InChI=1S/C21H26N2O4/c1-26-20-9-8-16(14-21(20)27-2)19(25)15-22-10-12-23(13-11-22)17-6-4-3-5-7-18(17)24/h3-9,14,19,25H,10-13,15H2,1-2H3/t19-/m1/s1
InChIKey
SGEKLKJQLHJVDK-LJQANCHMSA-N
Compound name
2-[4-[(2S)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]piperazin-1-yl]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

713
Patents

370.18927 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.19655 187.9
[M+Na]+ 393.17849 191.2
[M-H]- 369.18199 193.9
[M+NH4]+ 388.22309 195.6
[M+K]+ 409.15243 192.5
[M+H-H2O]+ 353.18653 177.6
[M+HCOO]- 415.18747 202.3
[M+CH3COO]- 429.20312 215.5
[M+Na-2H]- 391.16394 187.2
[M]+ 370.18872 184.5
[M]- 370.18982 184.5
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