CID 162655155

Chembl4756255

Structural Information

Molecular Formula
C26H32O8
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O
InChI
InChI=1S/C26H32O8/c1-22-7-5-16-17(26(22,30)11-18(28)21(22)14-3-4-20(29)31-12-14)6-8-24-10-15-9-19(25(16,24)13-27)33-23(2,32-15)34-24/h3-4,12-13,15-19,21,28,30H,5-11H2,1-2H3/t15-,16-,17+,18-,19+,21-,22+,23+,24-,25-,26-/m0/s1
InChIKey
BAHOJFZMHXQESK-JOBIDQOPSA-N
Compound name
(1S,4R,5S,7S,8R,9R,12S,13R,14R,16R,18S)-5,7-dihydroxy-9,16-dimethyl-8-(6-oxopyran-3-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.20972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.21700 189.0
[M+Na]+ 495.19894 193.1
[M-H]- 471.20244 190.2
[M+NH4]+ 490.24354 206.9
[M+K]+ 511.17288 192.7
[M+H-H2O]+ 455.20698 175.0
[M+HCOO]- 517.20792 180.6
[M+CH3COO]- 531.22357 193.9
[M+Na-2H]- 493.18439 196.9
[M]+ 472.20917 192.1
[M]- 472.21027 192.1
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

No patent data available for this compound.