PubChemLite - Amboside (C30H44O9)

Structural Information

Molecular Formula

SMILES

CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3C(C(=O)C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)OC)O

InChI

InChI=1S/C30H44O9/c1-15-25(32)21(36-4)13-23(38-15)39-18-7-9-28(2)17(12-18)5-6-20-24(28)26(33)27(34)29(3)19(8-10-30(20,29)35)16-11-22(31)37-14-16/h11,15,17-21,23-26,32-33,35H,5-10,12-14H2,1-4H3

InChIKey

CYXOVJJXJAVKAX-UHFFFAOYSA-N

Compound name

3-[11,14-dihydroxy-3-(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-12-oxo-2,3,4,5,6,7,8,9,11,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

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]+	549.30578	225.5
[M+Na]+	571.28772	229.7
[M+NH4]+	566.33232	234.0
[M+K]+	587.26166	225.3
[M-H]-	547.29122	229.4
[M+Na-2H]-	569.27317	223.1
[M]+	548.29795	227.1
[M]-	548.29905	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.30578

225.5

[M+Na]+

571.28772

229.7

[M+NH4]+

566.33232

234.0

[M+K]+

587.26166

225.3

[M-H]-

547.29122

229.4

[M+Na-2H]-

569.27317

223.1

[M]+

548.29795

227.1

[M]-

548.29905

227.1

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

Amboside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe