CID 16086566

6'-dehydroxyghalakinoside

Structural Information

Molecular Formula
C29H42O10
SMILES
C[C@@H]1C[C@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)CO)C[C@H]([C@]6([C@@]5(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O)O
InChI
InChI=1S/C29H42O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-19(27(16,13-30)11-21(20)39-29)10-22(31)26(2)17(5-6-28(18,26)34)15-8-24(33)36-12-15/h8,14,16-23,25,30-32,34-35H,3-7,9-13H2,1-2H3/t14-,16+,17-,18-,19+,20-,21-,22-,23-,25+,26+,27-,28+,29+/m1/s1
InChIKey
RGJSIZOZMBPAIL-YUVWTAJSSA-N
Compound name
3-[(1S,3R,5S,7R,9R,10S,12R,14R,15S,17R,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-14-(hydroxymethyl)-7,18-dimethyl-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosan-19-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

550.2778 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.28508 222.7
[M+Na]+ 573.26702 225.9
[M-H]- 549.27052 226.4
[M+NH4]+ 568.31162 234.2
[M+K]+ 589.24096 225.4
[M+H-H2O]+ 533.27506 218.0
[M+HCOO]- 595.27600 212.4
[M+CH3COO]- 609.29165 225.9
[M+Na-2H]- 571.25247 251.9
[M]+ 550.27725 218.2
[M]- 550.27835 218.2
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