CID 44559134

Chembl499134

Structural Information

Molecular Formula
C29H42O11
SMILES
C[C@@]12[C@H](CC[C@@]1([C@@H]3CC[C@H]4C[C@@H]5[C@@H](C[C@@]4([C@H]3C[C@H]2O)CO)O[C@]6([C@@H](C[C@H](O[C@H]6O5)CO)O)O)O)C7=CC(=O)OC7
InChI
InChI=1S/C29H42O11/c1-26-17(14-6-24(34)37-12-14)4-5-28(26,35)18-3-2-15-7-20-21(10-27(15,13-31)19(18)9-22(26)32)40-29(36)23(33)8-16(11-30)38-25(29)39-20/h6,15-23,25,30-33,35-36H,2-5,7-13H2,1H3/t15-,16-,17+,18+,19-,20+,21+,22+,23+,25-,26-,27+,28-,29-/m0/s1
InChIKey
NPHHLSOQKLWOCK-AHIYZFNLSA-N
Compound name
3-[(1S,3R,5S,7S,9R,10S,12R,14R,15S,17R,18S,19R,22S,23R)-9,10,17,22-tetrahydroxy-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

410
Patents

566.2727 Da
Monoisotopic Mass

-2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.27998 238.9
[M+Na]+ 589.26192 238.5
[M-H]- 565.26542 233.2
[M+NH4]+ 584.30652 238.6
[M+K]+ 605.23586 244.7
[M+H-H2O]+ 549.26996 233.1
[M+HCOO]- 611.27090 240.5
[M+CH3COO]- 625.28655 244.4
[M+Na-2H]- 587.24737 252.6
[M]+ 566.27215 237.7
[M]- 566.27325 237.7
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