CID 133065412

[(3s,5r,8r,9s,10s,13r,14s,16s,17r)-3-[[(2s,3s,4r,5s,6s)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]methyl]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2h-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Structural Information

Molecular Formula
C33H50O9
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)C[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)OC(=O)C)O)C)C)O)OC)O
InChI
InChI=1S/C33H50O9/c1-17-28(36)30(39-5)29(37)24(41-17)13-19-8-10-31(3)21(12-19)6-7-23-22(31)9-11-32(4)27(20-14-26(35)40-16-20)25(42-18(2)34)15-33(23,32)38/h14,17,19,21-25,27-30,36-38H,6-13,15-16H2,1-5H3/t17-,19-,21+,22-,23+,24-,25-,27-,28-,29-,30+,31-,32+,33-/m0/s1
InChIKey
SJHKTUJEKAJCTB-NZOOLOPESA-N
Compound name
[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-3-[[(2S,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]methyl]-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.34546 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.35274 238.1
[M+Na]+ 613.33468 239.0
[M-H]- 589.33818 244.2
[M+NH4]+ 608.37928 248.4
[M+K]+ 629.30862 237.7
[M+H-H2O]+ 573.34272 233.8
[M+HCOO]- 635.34366 233.8
[M+CH3COO]- 649.35931 257.0
[M+Na-2H]- 611.32013 229.8
[M]+ 590.34491 234.4
[M]- 590.34601 234.4
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.