CID 126492465

Schembl18406575

Structural Information

Molecular Formula
C41H66O12
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](CO6)O)OC7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O
InChI
InChI=1S/C41H66O12/c1-36(2)14-16-41(35(48)49)17-15-39(6)21(22(41)18-36)8-9-26-38(5)12-11-27(37(3,4)25(38)10-13-40(26,39)7)52-33-31(47)32(23(43)20-50-33)53-34-30(46)29(45)28(44)24(19-42)51-34/h8,22-34,42-47H,9-20H2,1-7H3,(H,48,49)/t22-,23+,24+,25-,26+,27-,28-,29-,30+,31+,32-,33-,34?,38-,39+,40+,41-/m0/s1
InChIKey
MRLCHAMQFJNEFK-PMLPZYEXSA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-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

2
Patents

750.45544 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 751.46272 276.1
[M+Na]+ 773.44466 278.6
[M-H]- 749.44816 270.7
[M+NH4]+ 768.48926 275.9
[M+K]+ 789.41860 268.0
[M+H-H2O]+ 733.45270 266.0
[M+HCOO]- 795.45364 277.2
[M+CH3COO]- 809.46929 280.3
[M+Na-2H]- 771.43011 298.3
[M]+ 750.45489 280.1
[M]- 750.45599 280.1
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

patents stripe