CID 78358504

Isohypognavine

Structural Information

Molecular Formula
C27H31NO4
SMILES
C[C@@]12C[C@@H](C[C@]34[C@@H]1[C@@H]5CC67[C@H]3[C@H]([C@H](C[C@@H]6C4N5C2)C(=C)[C@H]7O)O)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C27H31NO4/c1-13-16-8-17-22-27-10-15(32-24(31)14-6-4-3-5-7-14)9-25(2)12-28(22)18(20(25)27)11-26(17,23(13)30)21(27)19(16)29/h3-7,15-23,29-30H,1,8-12H2,2H3/t15-,16+,17+,18-,19-,20+,21+,22?,23+,25-,26?,27-/m0/s1
InChIKey
AHJYUWVTHMSHBB-PQBCOHSUSA-N
Compound name
[(1S,3S,5R,9S,11R,13R,16S,17R,18S,19S)-13,19-dihydroxy-5-methyl-12-methylidene-7-azaheptacyclo[9.6.2.01,8.05,17.07,16.09,14.014,18]nonadecan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2253 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.23258 194.3
[M+Na]+ 456.21452 200.4
[M+NH4]+ 451.25912 208.5
[M+K]+ 472.18846 194.1
[M-H]- 432.21802 192.8
[M+Na-2H]- 454.19997 187.0
[M]+ 433.22475 195.1
[M]- 433.22585 195.1
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.