CID 122196587

Chembl3638293

Structural Information

Molecular Formula
C28H38O10
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)O)C
InChI
InChI=1S/C28H38O10/c1-26-9-5-15(29)13-14(26)3-4-16-17(26)6-10-27(2)18(16)7-11-28(27,36)12-8-19(30)37-25-22(33)20(31)21(32)23(38-25)24(34)35/h3-4,13,16-18,20-23,25,31-33,36H,5-12H2,1-2H3,(H,34,35)/t16-,17+,18+,20+,21+,22-,23+,25?,26+,27+,28-/m1/s1
InChIKey
DSXZYMJQBDTXAW-VVNNLPRQSA-N
Compound name
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[3-[(8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoyloxy]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.2465 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.25378 219.5
[M+Na]+ 557.23572 222.7
[M+NH4]+ 552.28032 226.1
[M+K]+ 573.20966 218.1
[M-H]- 533.23922 218.7
[M+Na-2H]- 555.22117 217.1
[M]+ 534.24595 219.4
[M]- 534.24705 219.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.