CID 171364918

(20s)-19,20-dihydrovomilenine

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CC[C@H]1[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O
InChI
InChI=1S/C21H24N2O3/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/h4-7,11-12,15-17,19-20,25H,3,8-9H2,1-2H3/t11-,12-,15-,16-,17?,19+,20+,21+/m0/s1
InChIKey
HQZUCSQUBHQEDH-MAPGWTOISA-N
Compound name
[(1R,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-2,4,6,8-tetraen-18-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18596 181.7
[M+Na]+ 375.16790 191.5
[M+NH4]+ 370.21250 193.2
[M+K]+ 391.14184 186.3
[M-H]- 351.17140 180.1
[M+Na-2H]- 373.15335 176.1
[M]+ 352.17813 182.8
[M]- 352.17923 182.8
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

No patent data available for this compound.