CID 76961570

Erythrophleine

Structural Information

Molecular Formula
C24H39NO5
SMILES
C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CCC[C@]([C@@H]3C[C@@H]2O)(C)C(=O)OC)C
InChI
InChI=1S/C24H39NO5/c1-15-16(13-20(27)30-12-11-25-4)7-8-17-21(15)18(26)14-19-23(17,2)9-6-10-24(19,3)22(28)29-5/h13,15,17-19,21,25-26H,6-12,14H2,1-5H3/b16-13+/t15-,17-,18-,19+,21-,23+,24-/m0/s1
InChIKey
COAPCKUZMKOWBC-ZEJGPHSTSA-N
Compound name
methyl (1S,4aR,4bS,7E,8R,8aS,9S,10aR)-9-hydroxy-1,4a,8-trimethyl-7-[2-[2-(methylamino)ethoxy]-2-oxoethylidene]-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

411
Patents

421.28284 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.29012 203.3
[M+Na]+ 444.27206 208.6
[M+NH4]+ 439.31666 211.1
[M+K]+ 460.24600 199.9
[M-H]- 420.27556 203.1
[M+Na-2H]- 442.25751 203.1
[M]+ 421.28229 203.7
[M]- 421.28339 203.7
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

patents stripe