CID 172429307

2-deacetoxyfuscoatroside

Structural Information

Molecular Formula
C36H60O8
SMILES
C[C@H](C(C)C)[C@]1(CC[C@@]2(C3=C(CC[C@]2([C@@H]1C(=O)O)C)[C@]4(CC[C@@H](C([C@@H]4CC3)(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)C
InChI
InChI=1S/C36H60O8/c1-19(2)20(3)33(6)16-17-35(8)22-10-11-24-32(4,5)25(44-31-28(40)27(39)26(38)23(18-37)43-31)13-14-34(24,7)21(22)12-15-36(35,9)29(33)30(41)42/h19-20,23-29,31,37-40H,10-18H2,1-9H3,(H,41,42)/t20-,23-,24+,25+,26-,27+,28-,29-,31+,33-,34-,35-,36+/m1/s1
InChIKey
BLLZCKCKUHUTKL-XRZPPNRUSA-N
Compound name
(1R,2R,4aS,6aR,8S,10aS,12aS)-2,4a,7,7,10a,12a-hexamethyl-2-[(2R)-3-methylbutan-2-yl]-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,5,6,6a,8,9,10,11,12-decahydro-1H-chrysene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.42883 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.43611 245.6
[M+Na]+ 643.41805 246.4
[M-H]- 619.42155 244.4
[M+NH4]+ 638.46265 255.5
[M+K]+ 659.39199 246.4
[M+H-H2O]+ 603.42609 240.3
[M+HCOO]- 665.42703 234.4
[M+CH3COO]- 679.44268 264.8
[M+Na-2H]- 641.40350 239.8
[M]+ 620.42828 241.2
[M]- 620.42938 241.2
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.