CID 3081238

(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

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

1
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

patents stripe