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 221.9
[M+Na]+ 557.23572 223.8
[M-H]- 533.23922 222.5
[M+NH4]+ 552.28032 232.6
[M+K]+ 573.20966 222.5
[M+H-H2O]+ 517.24376 217.4
[M+HCOO]- 579.24470 218.8
[M+CH3COO]- 593.26035 241.8
[M+Na-2H]- 555.22117 218.9
[M]+ 534.24595 218.3
[M]- 534.24705 218.3
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.