CID 3081238

127475-47-2

Structural Information

Molecular Formula
C38H60O11
SMILES
CC(C)C(C)[C@@]1([C@@H]([C@@]2(CCC3=C([C@]2(CC1=O)C)CC[C@@H]4[C@@]3(C[C@H]([C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)OC(=O)C)C)C)C(=O)O)C
InChI
InChI=1S/C38H60O11/c1-18(2)19(3)38(10)26(41)16-37(9)22-11-12-25-34(5,6)31(49-33-29(44)28(43)27(42)24(17-39)48-33)23(47-20(4)40)15-35(25,7)21(22)13-14-36(37,8)30(38)32(45)46/h18-19,23-25,27-31,33,39,42-44H,11-17H2,1-10H3,(H,45,46)/t19?,23-,24-,25+,27-,28+,29-,30-,31+,33+,35-,36+,37-,38+/m1/s1
InChIKey
FBAPXRMZLULGNA-LEAUMUBASA-N
Compound name
(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-acetyloxy-2,4a,7,7,10a,12a-hexamethyl-2-(3-methylbutan-2-yl)-3-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4,5,6,6a,8,9,10,11,12-decahydrochrysene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

692.4136 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.42088 251.2
[M+Na]+ 715.40282 248.7
[M+NH4]+ 710.44742 249.9
[M+K]+ 731.37676 253.8
[M-H]- 691.40632 243.5
[M+Na-2H]- 713.38827 267.2
[M]+ 692.41305 248.1
[M]- 692.41415 248.1
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.