PubChemLite - 141360-89-6 (C28H44O6)

Structural Information

Molecular Formula

SMILES

CC(C)C(=C)CC(C(C)(C1CCC2(C1(CCC3C2=CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O

InChI

InChI=1S/C28H44O6/c1-15(2)16(3)11-24(32)27(6,33)23-8-10-28(34)18-12-20(29)19-13-21(30)22(31)14-25(19,4)17(18)7-9-26(23,28)5/h12,15,17,19,21-24,30-34H,3,7-11,13-14H2,1-2,4-6H3

InChIKey

OQDKHYZVFZGSRC-UHFFFAOYSA-N

Compound name

17-(2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-2,3,14-trihydroxy-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	217.3
[M+Na]+	499.30300	219.0
[M-H]-	475.30650	213.9
[M+NH4]+	494.34760	232.4
[M+K]+	515.27694	214.5
[M+H-H2O]+	459.31104	215.6
[M+HCOO]-	521.31198	213.5
[M+CH3COO]-	535.32763	233.5
[M+Na-2H]-	497.28845	213.3
[M]+	476.31323	210.9
[M]-	476.31433	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.32106

217.3

[M+Na]+

499.30300

219.0

[M-H]-

475.30650

213.9

[M+NH4]+

494.34760

232.4

[M+K]+

515.27694

214.5

[M+H-H2O]+

459.31104

215.6

[M+HCOO]-

521.31198

213.5

[M+CH3COO]-

535.32763

233.5

[M+Na-2H]-

497.28845

213.3

[M]+

476.31323

210.9

[M]-

476.31433

210.9

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

141360-89-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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