PubChemLite - 2-[1-hydroxy-1-(6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one (C28H38O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC(C5=CC=CC(=O)C45C)O)C)O)O)O)C

InChI

InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)28(34)12-11-27(33)19-14-20(29)18-7-6-8-21(30)25(18,4)17(19)9-10-24(27,28)3/h6-8,17,19-20,22,29,32-34H,9-14H2,1-5H3

InChIKey

IBJZGHYOMSKIJB-UHFFFAOYSA-N

Compound name

2-[1-hydroxy-1-(6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-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]+	487.26903	208.0
[M+Na]+	509.25097	214.6
[M+NH4]+	504.29557	218.5
[M+K]+	525.22491	206.2
[M-H]-	485.25447	209.4
[M+Na-2H]-	507.23642	210.6
[M]+	486.26120	209.7
[M]-	486.26230	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26903

208.0

[M+Na]+

509.25097

214.6

[M+NH4]+

504.29557

218.5

[M+K]+

525.22491

206.2

[M-H]-

485.25447

209.4

[M+Na-2H]-

507.23642

210.6

[M]+

486.26120

209.7

[M]-

486.26230

209.7

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

2-[1-hydroxy-1-(6,14,17-trihydroxy-10,13-dimethyl-1-oxo-6,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl)ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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