CID 11495491

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

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

3
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

literature stripe

Patent stripe

patents stripe