10,13-dimethyl-17-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (C27H40O7)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OCC(=O)C2CCC3C2(CCC4C3CCC5=CC(=O)CCC45C)C)O)O)O

InChI

InChI=1S/C27H40O7/c1-14-22(30)23(31)24(32)25(34-14)33-13-21(29)20-7-6-18-17-5-4-15-12-16(28)8-10-26(15,2)19(17)9-11-27(18,20)3/h12,14,17-20,22-25,30-32H,4-11,13H2,1-3H3

InChIKey

FYUFCZDIQBGWFC-UHFFFAOYSA-N

Compound name

10,13-dimethyl-17-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-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]+	477.284676	214.2
[M+Na]+	499.266618	216.1
[M-H]-	475.270124	217.1
[M+NH4]+	494.311223	226.9
[M+K]+	515.240558	212.8
[M+H-H2O]+	459.274660	208.2
[M+HCOO]-	521.275601	213.5
[M+CH3COO]-	535.291251	235.8
[M+Na-2H]-	497.252066	208.9
[M]+	476.27685142	207.9
[M]-	476.27794858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.284676

214.2

[M+Na]+

499.266618

216.1

[M-H]-

475.270124

217.1

[M+NH4]+

494.311223

226.9

[M+K]+

515.240558

212.8

[M+H-H2O]+

459.274660

208.2

[M+HCOO]-

521.275601

213.5

[M+CH3COO]-

535.291251

235.8

[M+Na-2H]-

497.252066

208.9

[M]+

476.27685142

207.9

[M]-

476.27794858

207.9

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

10,13-dimethyl-17-[2-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyacetyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe