CID 443415

17-o-acetylnorajmaline

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CC[C@H]1[C@@H]2C[C@H]3[C@H]4[C@@]5(C[C@@H](C2[C@H]5OC(=O)C)N3[C@@H]1O)C6=CC=CC=C6N4
InChI
InChI=1S/C21H26N2O3/c1-3-11-12-8-15-18-21(13-6-4-5-7-14(13)22-18)9-16(23(15)20(11)25)17(12)19(21)26-10(2)24/h4-7,11-12,15-20,22,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,18-,19+,20+,21+/m0/s1
InChIKey
VAOXSMUPPRUEKF-VFHMDEBLSA-N
Compound name
[(1R,9R,10S,12R,13S,14R,16S,18R)-13-ethyl-14-hydroxy-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
3
Annotation Hits

0
References

0
Patents

354.19434 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 177.7
[M+Na]+ 377.18356 180.7
[M-H]- 353.18706 173.3
[M+NH4]+ 372.22816 198.6
[M+K]+ 393.15750 174.5
[M+H-H2O]+ 337.19160 169.6
[M+HCOO]- 399.19254 177.2
[M+CH3COO]- 413.20819 183.5
[M+Na-2H]- 375.16901 178.8
[M]+ 354.19379 178.2
[M]- 354.19489 178.2
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.