Chebi:187847 (C28H37ClO7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CC=C3C2(CCC4C3CC(C5(C4(C(=O)C=CC5O)C)O)Cl)C)O)O)C

InChI

InChI=1S/C28H37ClO7/c1-14-12-22(36-23(32)15(14)2)26(5,33)27(34)11-9-17-16-13-19(29)28(35)21(31)7-6-20(30)25(28,4)18(16)8-10-24(17,27)3/h6-7,9,16,18-19,21-22,31,33-35H,8,10-13H2,1-5H3

InChIKey

BSLUVQZIEQFEOT-UHFFFAOYSA-N

Compound name

2-[1-(6-chloro-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,16-octahydrocyclopenta[a]phenanthren-17-yl)-1-hydroxyethyl]-4,5-dimethyl-2,3-dihydropyran-6-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]+	521.230076	218.5
[M+Na]+	543.212018	226.4
[M-H]-	519.215524	222.2
[M+NH4]+	538.256623	234.7
[M+K]+	559.185958	221.9
[M+H-H2O]+	503.220060	215.2
[M+HCOO]-	565.221001	214.5
[M+CH3COO]-	579.236651	239.6
[M+Na-2H]-	541.197466	219.7
[M]+	520.22225142	218.5
[M]-	520.22334858	218.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.230076

218.5

[M+Na]+

543.212018

226.4

[M-H]-

519.215524

222.2

[M+NH4]+

538.256623

234.7

[M+K]+

559.185958

221.9

[M+H-H2O]+

503.220060

215.2

[M+HCOO]-

565.221001

214.5

[M+CH3COO]-

579.236651

239.6

[M+Na-2H]-

541.197466

219.7

[M]+

520.22225142

218.5

[M]-

520.22334858

218.5

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

Chebi:187847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe