CID 101683332

Crepidiaside b

Structural Information

Molecular Formula
C21H28O9
SMILES
C[C@H]1[C@@H]2CCC(=C3[C@@H]([C@H]2OC1=O)C(=CC3=O)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
InChI
InChI=1S/C21H28O9/c1-8-3-4-11-9(2)20(27)30-19(11)15-10(5-12(23)14(8)15)7-28-21-18(26)17(25)16(24)13(6-22)29-21/h5,9,11,13,15-19,21-22,24-26H,3-4,6-7H2,1-2H3/t9-,11-,13+,15-,16+,17-,18+,19-,21+/m0/s1
InChIKey
BUHZTPLXMFRPCK-CKCUUXPSSA-N
Compound name
(3S,3aS,9aS,9bS)-3,6-dimethyl-9-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

424.17334 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18062 197.0
[M+Na]+ 447.16256 201.2
[M-H]- 423.16606 203.1
[M+NH4]+ 442.20716 207.1
[M+K]+ 463.13650 203.7
[M+H-H2O]+ 407.17060 194.4
[M+HCOO]- 469.17154 204.6
[M+CH3COO]- 483.18719 223.5
[M+Na-2H]- 445.14801 191.5
[M]+ 424.17279 195.8
[M]- 424.17389 195.8
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.