CID 11692460

Genameside c

Structural Information

Molecular Formula
C23H34O15
SMILES
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1CC=C2CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
InChI
InChI=1S/C23H34O15/c1-33-20(32)10-7-34-21(13-8(4-24)2-3-9(10)13)38-23-18(31)16(29)19(12(6-26)36-23)37-22-17(30)15(28)14(27)11(5-25)35-22/h2,7,9,11-19,21-31H,3-6H2,1H3/t9-,11-,12-,13-,14-,15+,16-,17-,18-,19-,21+,22+,23+/m1/s1
InChIKey
JRYVBZDSFXDJAN-NWTASXAMSA-N
Compound name
methyl (1S,4aS,7aS)-1-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-(hydroxymethyl)-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

550.18976 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.19704 227.9
[M+Na]+ 573.17898 228.0
[M-H]- 549.18248 222.2
[M+NH4]+ 568.22358 227.7
[M+K]+ 589.15292 230.9
[M+H-H2O]+ 533.18702 220.2
[M+HCOO]- 595.18796 229.8
[M+CH3COO]- 609.20361 243.4
[M+Na-2H]- 571.16443 246.9
[M]+ 550.18921 227.9
[M]- 550.19031 227.9
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