CID 23900059

(2s,3s,4s,5r,6r)-6-[[(2s,3r,4r,6ar,6bs,8as,14br)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C42H66O16
SMILES
C[C@@]12CCC3[C@@](C1CC=C4[C@]2(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)O)C
InChI
InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-29(50)26(47)25(46)22(17-43)55-34)14-12-40(5)19(20(42)15-37)7-8-24-38(3)16-21(45)32(39(4,18-44)23(38)9-10-41(24,40)6)57-35-30(51)27(48)28(49)31(56-35)33(52)53/h7,20-32,34-35,43-51H,8-18H2,1-6H3,(H,52,53)/t20?,21-,22+,23?,24?,25+,26-,27-,28-,29+,30+,31-,32-,34-,35-,38-,39-,40+,41+,42-/m0/s1
InChIKey
YQDXYGOKFNYKCJ-FIXUWSFMSA-N
Compound name
(2S,3S,4S,5R,6R)-6-[[(2S,3R,4R,6aR,6bS,8aS,14bR)-2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

826.43506 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 827.442336 283.7
[M+Na]+ 849.424278 285.5
[M-H]- 825.427784 279.1
[M+NH4]+ 844.468883 283.5
[M+K]+ 865.398218 275.4
[M+H-H2O]+ 809.432320 274.6
[M+HCOO]- 871.433261 284.6
[M+CH3COO]- 885.448911 287.5
[M+Na-2H]- 847.409726 306.9
[M]+ 826.43451142 287.0
[M]- 826.43560858 287.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.