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 250.4
[M+Na]+ 715.40282 254.4
[M-H]- 691.40632 249.0
[M+NH4]+ 710.44742 251.8
[M+K]+ 731.37676 240.1
[M+H-H2O]+ 675.41086 238.5
[M+HCOO]- 737.41180 253.6
[M+CH3COO]- 751.42745 279.8
[M+Na-2H]- 713.38827 276.2
[M]+ 692.41305 261.2
[M]- 692.41415 261.2
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.