PubChemLite - (5alpha,6beta,14alpha,20r,22r)-5,6,14,20,27-pentahydroxy-1-oxowith-24-enolide (C28H42O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2CCC3(C2(CCC4C3CC(C5(C4(C(=O)CCC5)C)O)O)C)O)O)CO

InChI

InChI=1S/C28H42O8/c1-15-12-22(36-23(32)16(15)14-29)26(4,33)19-8-11-27(34)18-13-21(31)28(35)9-5-6-20(30)25(28,3)17(18)7-10-24(19,27)2/h17-19,21-22,29,31,33-35H,5-14H2,1-4H3

InChIKey

AYSGOPOJGPEGSU-UHFFFAOYSA-N

Compound name

5-(hydroxymethyl)-2-[1-hydroxy-1-(5,6,14-trihydroxy-10,13-dimethyl-1-oxo-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4-methyl-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]+	507.29524	220.1
[M+Na]+	529.27718	223.8
[M-H]-	505.28068	220.7
[M+NH4]+	524.32178	234.5
[M+K]+	545.25112	220.7
[M+H-H2O]+	489.28522	216.3
[M+HCOO]-	551.28616	215.6
[M+CH3COO]-	565.30181	236.5
[M+Na-2H]-	527.26263	220.5
[M]+	506.28741	214.5
[M]-	506.28851	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.29524

220.1

[M+Na]+

529.27718

223.8

[M-H]-

505.28068

220.7

[M+NH4]+

524.32178

234.5

[M+K]+

545.25112

220.7

[M+H-H2O]+

489.28522

216.3

[M+HCOO]-

551.28616

215.6

[M+CH3COO]-

565.30181

236.5

[M+Na-2H]-

527.26263

220.5

[M]+

506.28741

214.5

[M]-

506.28851

214.5

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

(5alpha,6beta,14alpha,20r,22r)-5,6,14,20,27-pentahydroxy-1-oxowith-24-enolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe