CID 135398095

Dihydroprecondylocarpine acetate

Structural Information

Molecular Formula
C23H29N2O4
SMILES
CCC1C=[N+]2CC[C@@H]1[C@](C3=C(CC2)C4=CC=CC=C4N3)(COC(=O)C)C(=O)OC
InChI
InChI=1S/C23H29N2O4/c1-4-16-13-25-11-9-18-17-7-5-6-8-20(17)24-21(18)23(22(27)28-3,14-29-15(2)26)19(16)10-12-25/h5-8,13,16,19,24H,4,9-12,14H2,1-3H3/q+1/t16?,19-,23-/m0/s1
InChIKey
QXQMGTOURBIIKD-RUMUXARQSA-N
Compound name
methyl (1S,2S)-2-(acetyloxymethyl)-16-ethyl-4-aza-14-azoniatetracyclo[12.2.2.03,11.05,10]octadeca-3(11),5,7,9,14-pentaene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

11
Patents

397.21274 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.22002 172.7
[M+Na]+ 420.20196 172.7
[M+NH4]+ 415.24656 172.7
[M+K]+ 436.17590 172.5
[M-H]- 396.20546 172.7
[M+Na-2H]- 418.18741 172.5
[M]+ 397.21219 172.7
[M]- 397.21329 172.7
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