CID 72941436

Erythrophlamine hcl

Structural Information

Molecular Formula
C25H39NO6
SMILES
C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCN(C)C)[C@]3(CC[C@@H]([C@]([C@@H]3CC2=O)(C)C(=O)OC)O)C
InChI
InChI=1S/C25H39NO6/c1-15-16(13-21(29)32-12-11-26(4)5)7-8-17-22(15)18(27)14-19-24(17,2)10-9-20(28)25(19,3)23(30)31-6/h13,15,17,19-20,22,28H,7-12,14H2,1-6H3/b16-13+/t15-,17-,19+,20-,22-,24+,25+/m0/s1
InChIKey
COOVABWZUIWIFI-ARWJVGBNSA-N
Compound name
methyl (1R,2S,4aR,4bS,7E,8R,8aS,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-2-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.27774 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.28502 204.2
[M+Na]+ 472.26696 206.5
[M-H]- 448.27046 206.5
[M+NH4]+ 467.31156 218.8
[M+K]+ 488.24090 205.1
[M+H-H2O]+ 432.27500 198.7
[M+HCOO]- 494.27594 211.9
[M+CH3COO]- 508.29159 239.2
[M+Na-2H]- 470.25241 200.7
[M]+ 449.27719 203.4
[M]- 449.27829 203.4
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.