CID 44146307

Einecs 278-887-0

Structural Information

Molecular Formula
C36H58O9
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H58O9/c1-31(2)14-15-36(30(42)43)20(16-31)19-8-9-23-33(5)12-11-25(45-29-28(41)27(40)26(39)21(18-37)44-29)32(3,4)22(33)10-13-34(23,6)35(19,7)17-24(36)38/h8,20-29,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21-,22?,23-,24-,25+,26-,27+,28-,29+,33+,34-,35-,36-/m1/s1
InChIKey
WYDPEADEZMZKNM-SMJDYCQISA-N
Compound name
(4aR,5R,6aR,6aS,6bR,10S,12aR,14bR)-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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

634.4081 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.41538 249.3
[M+Na]+ 657.39732 251.7
[M-H]- 633.40082 247.5
[M+NH4]+ 652.44192 260.5
[M+K]+ 673.37126 250.8
[M+H-H2O]+ 617.40536 241.4
[M+HCOO]- 679.40630 235.2
[M+CH3COO]- 693.42195 263.9
[M+Na-2H]- 655.38277 246.9
[M]+ 634.40755 243.5
[M]- 634.40865 243.5
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.