CID 171120929

Pariposide e

Structural Information

Molecular Formula
C47H78O16
SMILES
CC[C@H](/C=C/[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/C47H78O16/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/h8-11,22-45,48-57H,7,12-21H2,1-6H3/b9-8+/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
YFZMUVCBXJEYAF-IRNBMRAHSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(3S,9S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-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

898.529 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.53628 294.8
[M+Na]+ 921.51822 295.3
[M-H]- 897.52172 291.1
[M+NH4]+ 916.56282 295.1
[M+K]+ 937.49216 294.7
[M+H-H2O]+ 881.52626 286.5
[M+HCOO]- 943.52720 295.7
[M+CH3COO]- 957.54285 298.4
[M+Na-2H]- 919.50367 319.0
[M]+ 898.52845 301.0
[M]- 898.52955 301.0
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.