CID 171120930

Pariposide f

Structural Information

Molecular Formula
C47H80O16
SMILES
CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2C=CC4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C(C)C
InChI
InChI=1S/C47H80O16/c1-7-24(22(2)3)9-8-23(4)28-12-13-29-27-11-10-25-18-26(14-16-46(25,5)30(27)15-17-47(28,29)6)59-45-42(63-44-41(57)38(54)35(51)32(20-49)61-44)39(55)36(52)33(62-45)21-58-43-40(56)37(53)34(50)31(19-48)60-43/h10-11,22-45,48-57H,7-9,12-21H2,1-6H3/t23-,24-,25?,26+,27?,28-,29+,30+,31-,32-,33-,34-,35-,36-,37+,38+,39+,40-,41-,42-,43-,44+,45-,46+,47-/m1/s1
InChIKey
LEKPHGUTSQVWOB-CLVFTDLISA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

900.5446 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 901.55188 296.2
[M+Na]+ 923.53382 296.9
[M-H]- 899.53732 292.4
[M+NH4]+ 918.57842 296.6
[M+K]+ 939.50776 296.3
[M+H-H2O]+ 883.54186 288.0
[M+HCOO]- 945.54280 297.2
[M+CH3COO]- 959.55845 299.8
[M+Na-2H]- 921.51927 320.6
[M]+ 900.54405 302.6
[M]- 900.54515 302.6
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.