CID 5315270

Vobasine hydrochloride

Structural Information

Molecular Formula
C21H24N2O3
SMILES
C/C=C\1/CN(C2CC3=C(C(=O)CC1C2C(=O)OC)NC4=CC=CC=C34)C
InChI
InChI=1S/C21H24N2O3/c1-4-12-11-23(2)17-9-15-13-7-5-6-8-16(13)22-20(15)18(24)10-14(12)19(17)21(25)26-3/h4-8,14,17,19,22H,9-11H2,1-3H3/b12-4-
InChIKey
TYPMTMPLTVSOBU-QCDXTXTGSA-N
Compound name
methyl (15E)-15-ethylidene-17-methyl-12-oxo-10,17-diazatetracyclo[12.3.1.03,11.04,9]octadeca-3(11),4,6,8-tetraene-18-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

22
Patents

352.17868 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18596 183.5
[M+Na]+ 375.16790 187.0
[M+NH4]+ 370.21250 185.5
[M+K]+ 391.14184 185.1
[M-H]- 351.17140 183.4
[M+Na-2H]- 373.15335 182.8
[M]+ 352.17813 183.9
[M]- 352.17923 183.9
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.