CID 91820293

17-o-acetylajmalinium

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 183.4
[M+Na]+ 391.19922 187.0
[M-H]- 367.20272 180.3
[M+NH4]+ 386.24382 204.5
[M+K]+ 407.17316 181.2
[M+H-H2O]+ 351.20726 174.9
[M+HCOO]- 413.20820 183.8
[M+CH3COO]- 427.22385 189.5
[M+Na-2H]- 389.18467 183.5
[M]+ 368.20945 185.9
[M]- 368.21055 185.9
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.