CID 172429309

2-deacetylfuscoatroside

Structural Information

Molecular Formula
C36H60O9
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(C[C@H]([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)O)C)C)C
InChI
InChI=1S/C36H60O9/c1-18(2)19(3)33(6)14-15-35(8)21-10-11-24-32(4,5)29(45-31-27(41)26(40)25(39)23(17-37)44-31)22(38)16-34(24,7)20(21)12-13-36(35,9)28(33)30(42)43/h18-19,22-29,31,37-41H,10-17H2,1-9H3,(H,42,43)/t19-,22-,23-,24+,25-,26+,27-,28-,29+,31+,33-,34-,35-,36+/m1/s1
InChIKey
IVTDCNPIZFYCCB-FKBKUPJASA-N
Compound name
(1R,2R,4aS,6aR,8R,9R,10aS,12aS)-9-hydroxy-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

636.4237 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.430976 248.1
[M+Na]+ 659.412918 249.0
[M-H]- 635.416424 245.7
[M+NH4]+ 654.457523 256.8
[M+K]+ 675.386858 249.8
[M+H-H2O]+ 619.420960 243.8
[M+HCOO]- 681.421901 235.5
[M+CH3COO]- 695.437551 267.2
[M+Na-2H]- 657.398366 268.6
[M]+ 636.42315142 244.3
[M]- 636.42424858 244.3
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.