CID 92043450

Hastatoside

Structural Information

Molecular Formula
C17H24O11
SMILES
C[C@H]1CC(=O)[C@]2([C@@H]1[C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
InChI
InChI=1S/C17H24O11/c1-6-3-9(19)17(24)7(14(23)25-2)5-26-15(10(6)17)28-16-13(22)12(21)11(20)8(4-18)27-16/h5-6,8,10-13,15-16,18,20-22,24H,3-4H2,1-2H3/t6-,8+,10-,11+,12-,13+,15-,16-,17+/m0/s1
InChIKey
PRZVXHGUJJPSME-CZMSZWGTSA-N
Compound name
methyl (1S,4aR,7S,7aR)-4a-hydroxy-7-methyl-5-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,6,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

404.13187 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.139146 185.0
[M+Na]+ 427.121088 189.8
[M-H]- 403.124594 187.1
[M+NH4]+ 422.165693 194.6
[M+K]+ 443.095028 191.2
[M+H-H2O]+ 387.129130 181.1
[M+HCOO]- 449.130071 191.5
[M+CH3COO]- 463.145721 215.2
[M+Na-2H]- 425.106536 183.5
[M]+ 404.13132142 186.6
[M]- 404.13241858 186.6
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.