CID 11495491

Schembl29425778

Structural Information

Molecular Formula
C17H26O12
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@]2(CO)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C17H26O12/c1-26-14(24)7-4-27-15(10-6(7)2-9(20)17(10,25)5-19)29-16-13(23)12(22)11(21)8(3-18)28-16/h4,6,8-13,15-16,18-23,25H,2-3,5H2,1H3/t6-,8-,9+,10-,11-,12+,13-,15+,16+,17-/m1/s1
InChIKey
DPORNVNPTRLCKZ-RWTMYMGSSA-N
Compound name
methyl (1S,4aS,6S,7R,7aS)-6,7-dihydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

422.14243 Da
Monoisotopic Mass

-3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.14971 189.2
[M+Na]+ 445.13165 192.4
[M-H]- 421.13515 188.6
[M+NH4]+ 440.17625 196.6
[M+K]+ 461.10559 194.0
[M+H-H2O]+ 405.13969 185.3
[M+HCOO]- 467.14063 192.6
[M+CH3COO]- 481.15628 215.1
[M+Na-2H]- 443.11710 187.4
[M]+ 422.14188 189.6
[M]- 422.14298 189.6
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.