CID 91820293

17-o-acetylajmaline

Structural Information

Molecular Formula
C22H28N2O3
SMILES
CC[C@H]1[C@H]2C[C@H]3[C@H]4C5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4C
InChI
InChI=1S/C22H28N2O3/c1-4-12-13-9-16-19-22(14-7-5-6-8-15(14)23(19)3)10-17(24(16)21(12)26)18(13)20(22)27-11(2)25/h5-8,12-13,16-21,26H,4,9-10H2,1-3H3/t12-,13+,16-,17-,18?,19-,20+,21+,22?/m0/s1
InChIKey
SRISWFJLVRCABV-QQTHMAAHSA-N
Compound name
[(9R,10S,12S,13S,14R,16S,18R)-13-ethyl-14-hydroxy-8-methyl-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6-trien-18-yl] acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

368.21 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.21728 187.0
[M+Na]+ 391.19922 196.0
[M+NH4]+ 386.24382 198.3
[M+K]+ 407.17316 190.9
[M-H]- 367.20272 185.2
[M+Na-2H]- 389.18467 180.1
[M]+ 368.20945 187.8
[M]- 368.21055 187.8
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.