CID 16086567

12-dehydroxyghalakinoside

Structural Information

Molecular Formula
C29H42O10
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@@H]5[C@@]3(C[C@@H]6[C@@H](C5)O[C@H]7[C@@](O6)([C@@H](C[C@H](O7)CO)O)O)CO
InChI
InChI=1S/C29H42O10/c1-26-6-4-19-20(28(26,34)7-5-18(26)15-8-24(33)36-13-15)3-2-16-9-21-22(11-27(16,19)14-31)39-29(35)23(32)10-17(12-30)37-25(29)38-21/h8,16-23,25,30-32,34-35H,2-7,9-14H2,1H3/t16-,17-,18+,19-,20+,21+,22+,23+,25-,26+,27+,28-,29-/m0/s1
InChIKey
HIFCBBCVEWARQA-KQERWQABSA-N
Compound name
3-[(1S,3R,5S,7S,9R,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-7,14-bis(hydroxymethyl)-18-methyl-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

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.28508 221.8
[M+Na]+ 573.26702 224.3
[M-H]- 549.27052 225.2
[M+NH4]+ 568.31162 233.0
[M+K]+ 589.24096 223.6
[M+H-H2O]+ 533.27506 216.7
[M+HCOO]- 595.27600 211.6
[M+CH3COO]- 609.29165 224.7
[M+Na-2H]- 571.25247 220.4
[M]+ 550.27725 216.9
[M]- 550.27835 216.9
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