CID 29127

Periplogenin-d-glucosid [german]

Structural Information

Molecular Formula
C29H44O10
SMILES
C[C@]12CCC3C([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O[C@H]6C(C([C@@H](C(O6)CO)O)O)O)C)O
InChI
InChI=1S/C29H44O10/c1-26-7-3-16(38-25-24(34)23(33)22(32)20(13-30)39-25)12-28(26,35)9-5-19-18(26)4-8-27(2)17(6-10-29(19,27)36)15-11-21(31)37-14-15/h11,16-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t16-,17+,18?,19?,20?,22+,23?,24?,25+,26+,27+,28-,29-/m0/s1
InChIKey
FECZMYDDHKVQIA-UGUGHJNJSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10,13-dimethyl-3-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.29346 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30074 226.7
[M+Na]+ 575.28268 228.7
[M-H]- 551.28618 229.9
[M+NH4]+ 570.32728 238.5
[M+K]+ 591.25662 227.0
[M+H-H2O]+ 535.29072 223.3
[M+HCOO]- 597.29166 220.5
[M+CH3COO]- 611.30731 229.7
[M+Na-2H]- 573.26813 223.2
[M]+ 552.29291 220.9
[M]- 552.29401 220.9
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.