CID 129908884

(4as,6ar,6as,6br,8ar,10s,12ar,14bs)-10-[(2r,3r,4r,5r,6r)-5-[(2r,3r,4r,5r,6r)-6-hydroperoxy-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C41H66O14
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)OO)O)O)O)O)O
InChI
InChI=1S/C41H66O14/c1-36(2)14-16-41(35(48)49)17-15-39(6)20(21(41)18-36)8-9-24-38(5)12-11-25(37(3,4)23(38)10-13-40(24,39)7)52-32-30(47)27(44)31(22(19-42)51-32)53-33-28(45)26(43)29(46)34(54-33)55-50/h8,21-34,42-47,50H,9-19H2,1-7H3,(H,48,49)/t21-,22+,23-,24+,25-,26+,27+,28+,29+,30+,31-,32-,33+,34+,38-,39+,40+,41-/m0/s1
InChIKey
REWSSLVEVDEHGW-VJOKOWDBSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5R,6R)-5-[(2R,3R,4R,5R,6R)-6-hydroperoxy-3,4,5-trihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

782.44525 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.45253 279.1
[M+Na]+ 805.43447 281.3
[M-H]- 781.43797 273.7
[M+NH4]+ 800.47907 278.7
[M+K]+ 821.40841 270.9
[M+H-H2O]+ 765.44251 269.7
[M+HCOO]- 827.44345 280.0
[M+CH3COO]- 841.45910 283.0
[M+Na-2H]- 803.41992 301.4
[M]+ 782.44470 281.9
[M]- 782.44580 281.9
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.