PubChemLite - 2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one (C28H44O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(C)C1C(O1)C(C)(C2CCC3(C2(CCC4C3=CC(=O)C5C4(CC(C(C5)O)O)C)C)O)O

InChI

InChI=1S/C28H44O6/c1-14(2)15(3)23-24(34-23)27(6,32)22-8-10-28(33)17-11-19(29)18-12-20(30)21(31)13-25(18,4)16(17)7-9-26(22,28)5/h11,14-16,18,20-24,30-33H,7-10,12-13H2,1-6H3

InChIKey

XOSHHFGXQBEREG-UHFFFAOYSA-N

Compound name

2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-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]+	477.32106	208.6
[M+Na]+	499.30300	213.1
[M-H]-	475.30650	211.3
[M+NH4]+	494.34760	218.6
[M+K]+	515.27694	210.8
[M+H-H2O]+	459.31104	207.4
[M+HCOO]-	521.31198	205.3
[M+CH3COO]-	535.32763	236.4
[M+Na-2H]-	497.28845	206.7
[M]+	476.31323	208.6
[M]-	476.31433	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.32106

208.6

[M+Na]+

499.30300

213.1

[M-H]-

475.30650

211.3

[M+NH4]+

494.34760

218.6

[M+K]+

515.27694

210.8

[M+H-H2O]+

459.31104

207.4

[M+HCOO]-

521.31198

205.3

[M+CH3COO]-

535.32763

236.4

[M+Na-2H]-

497.28845

206.7

[M]+

476.31323

208.6

[M]-

476.31433

208.6

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

2,3,14-trihydroxy-17-[1-hydroxy-1-[3-(3-methylbutan-2-yl)oxiran-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe