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]+ 637.43098 248.1
[M+Na]+ 659.41292 249.0
[M-H]- 635.41642 245.7
[M+NH4]+ 654.45752 256.8
[M+K]+ 675.38686 249.8
[M+H-H2O]+ 619.42096 243.8
[M+HCOO]- 681.42190 235.5
[M+CH3COO]- 695.43755 267.2
[M+Na-2H]- 657.39837 268.6
[M]+ 636.42315 244.3
[M]- 636.42425 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.