PubChemLite - Erythrophleine (C24H39NO5)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	422.29012	201.7
[M+Na]+	444.27206	203.5
[M-H]-	420.27556	202.7
[M+NH4]+	439.31666	216.9
[M+K]+	460.24600	200.5
[M+H-H2O]+	404.28010	195.9
[M+HCOO]-	466.28104	209.0
[M+CH3COO]-	480.29669	230.2
[M+Na-2H]-	442.25751	199.3
[M]+	421.28229	198.2
[M]-	421.28339	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.29012

201.7

[M+Na]+

444.27206

203.5

[M-H]-

420.27556

202.7

[M+NH4]+

439.31666

216.9

[M+K]+

460.24600

200.5

[M+H-H2O]+

404.28010

195.9

[M+HCOO]-

466.28104

209.0

[M+CH3COO]-

480.29669

230.2

[M+Na-2H]-

442.25751

199.3

[M]+

421.28229

198.2

[M]-

421.28339

198.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Erythrophleine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe