CID 171119028

3-o(alpha-l-rhamnopyranosyl)-3beta,5beta,14beta,16beta-tetrahydroxy-bufa-20,22-dienolide

Structural Information

Molecular Formula
C30H44O10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H]([C@H](C[C@@]5([C@@H]4CC[C@@]3(C2)O)O)O)C6=COC(=O)C=C6)C)C)O)O)O
InChI
InChI=1S/C30H44O10/c1-15-23(33)24(34)25(35)26(39-15)40-17-6-9-27(2)18-7-10-28(3)22(16-4-5-21(32)38-14-16)20(31)13-30(28,37)19(18)8-11-29(27,36)12-17/h4-5,14-15,17-20,22-26,31,33-37H,6-13H2,1-3H3/t15-,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-,30-/m0/s1
InChIKey
BSJVOJKKTVFVTQ-ANRKZFRFSA-N
Compound name
5-[(3S,5S,8R,9S,10R,13R,14S,16S,17R)-5,14,16-trihydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.29346 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.30074 231.4
[M+Na]+ 587.28268 234.8
[M-H]- 563.28618 234.9
[M+NH4]+ 582.32728 241.1
[M+K]+ 603.25662 234.0
[M+H-H2O]+ 547.29072 224.8
[M+HCOO]- 609.29166 225.1
[M+CH3COO]- 623.30731 234.3
[M+Na-2H]- 585.26813 229.5
[M]+ 564.29291 226.8
[M]- 564.29401 226.8
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.