CID 162957509

[(2s,3r,5r,9r,10r,13r,14s,17r)-17-[(2s,3r)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-3-yl] acetate

Structural Information

Molecular Formula
C29H46O7
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)OC(=O)C)O)C)C)O)[C@@H](CCC(C)(C)O)O
InChI
InChI=1S/C29H46O7/c1-16(22(31)9-10-26(3,4)34)18-8-12-29(35)20-13-23(32)21-14-25(36-17(2)30)24(33)15-27(21,5)19(20)7-11-28(18,29)6/h13,16,18-19,21-22,24-25,31,33-35H,7-12,14-15H2,1-6H3/t16-,18+,19-,21-,22+,24-,25+,27+,28+,29+/m0/s1
InChIKey
HSADMKYEQWKERB-WDJDYOQESA-N
Compound name
[(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

506.32434 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 507.33162 223.1
[M+Na]+ 529.31356 224.5
[M-H]- 505.31706 220.7
[M+NH4]+ 524.35816 237.6
[M+K]+ 545.28750 221.4
[M+H-H2O]+ 489.32160 220.9
[M+HCOO]- 551.32254 220.6
[M+CH3COO]- 565.33819 239.8
[M+Na-2H]- 527.29901 219.6
[M]+ 506.32379 220.2
[M]- 506.32489 220.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.