CID 78358493

Ignavine

Structural Information

Molecular Formula
C27H31NO5
SMILES
C[C@]12CN3[C@@H]4[C@H]1C5(C3[C@H]6C[C@H]7C[C@@]5(C6(C4)[C@@H](C7=C)O)O)C[C@H]([C@@H]2O)OC(=O)C8=CC=CC=C8
InChI
InChI=1S/C27H31NO5/c1-13-15-8-16-20-26-11-18(33-23(31)14-6-4-3-5-7-14)22(30)24(2)12-28(20)17(19(24)26)10-25(16,21(13)29)27(26,32)9-15/h3-7,15-22,29-30,32H,1,8-12H2,2H3/t15-,16+,17-,18+,19+,20?,21+,22-,24-,25?,26?,27-/m0/s1
InChIKey
FOIZZXKAYVIZQC-XGOHUXEVSA-N
Compound name
[(3R,4R,5R,9S,11S,13R,16S,17R,18R)-4,13,18-trihydroxy-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

2
References

0
Patents

449.2202 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.22748 196.6
[M+Na]+ 472.20942 201.6
[M+NH4]+ 467.25402 211.0
[M+K]+ 488.18336 194.5
[M-H]- 448.21292 194.1
[M+Na-2H]- 470.19487 189.8
[M]+ 449.21965 196.9
[M]- 449.22075 196.9
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.