CID 129011105

(3r)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine

Structural Information

Molecular Formula
C22H26N2O4
SMILES
CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1N(CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O
InChI
InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/t18-,20-,21-,22+/m0/s1
InChIKey
ADHQBWGHPFFYKI-JKLQHZFJSA-N
Compound name
methyl (1R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-pentaene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

382.18927 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19655 190.5
[M+Na]+ 405.17849 200.2
[M+NH4]+ 400.22309 202.3
[M+K]+ 421.15243 192.1
[M-H]- 381.18199 191.0
[M+Na-2H]- 403.16394 193.9
[M]+ 382.18872 192.3
[M]- 382.18982 192.3
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.