CID 3009910

[(2s,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl] (4as,6as,6br,9r,10s,12ar)-10-[(2r,3r,4r,5s)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Structural Information

Molecular Formula
C41H66O12
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC(=O)[C@@]23CC[C@@]4(C(=CCC5[C@]4(CCC6[C@@]5(CC[C@@H]([C@@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)C)C)C2CC(CC3)(C)C)C)O)O)O
InChI
InChI=1S/C41H66O12/c1-21-28(44)30(46)32(48)33(50-21)53-35(49)41-16-14-36(2,3)18-23(41)22-8-9-26-37(4)12-11-27(52-34-31(47)29(45)24(19-42)51-34)38(5,20-43)25(37)10-13-40(26,7)39(22,6)15-17-41/h8,21,23-34,42-48H,9-20H2,1-7H3/t21-,23?,24-,25?,26?,27-,28-,29-,30+,31+,32+,33-,34-,37-,38-,39+,40+,41-/m0/s1
InChIKey
ZKRAHHRFZSYFBS-MKJNJNLASA-N
Compound name
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] (4aS,6aS,6bR,9R,10S,12aR)-10-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

750.45544 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.46272 275.6
[M+Na]+ 773.44466 278.5
[M-H]- 749.44816 271.8
[M+NH4]+ 768.48926 275.9
[M+K]+ 789.41860 271.4
[M+H-H2O]+ 733.45270 265.4
[M+HCOO]- 795.45364 277.2
[M+CH3COO]- 809.46929 280.3
[M+Na-2H]- 771.43011 294.8
[M]+ 750.45489 278.9
[M]- 750.45599 278.9
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.