CID 101717792

Chembl4758181

Structural Information

Molecular Formula
C26H32O7
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@@]56[C@@]3([C@H]7C[C@@H](C5)O[C@](O7)(O6)C)C=O
InChI
InChI=1S/C26H32O7/c1-22-8-5-18-19(26(22,29)10-7-17(22)15-3-4-21(28)30-13-15)6-9-24-12-16-11-20(25(18,24)14-27)32-23(2,31-16)33-24/h3-4,13-14,16-20,29H,5-12H2,1-2H3/t16-,17+,18-,19+,20+,22+,23+,24-,25-,26-/m0/s1
InChIKey
QMZMTFLDQTWANC-PYFUVDDASA-N
Compound name
(1S,4R,5S,8R,9R,12S,13R,14R,16R,18S)-5-hydroxy-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

456.2148 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 457.22208 184.6
[M+Na]+ 479.20402 188.7
[M-H]- 455.20752 186.9
[M+NH4]+ 474.24862 203.6
[M+K]+ 495.17796 187.8
[M+H-H2O]+ 439.21206 169.6
[M+HCOO]- 501.21300 177.7
[M+CH3COO]- 515.22865 190.1
[M+Na-2H]- 477.18947 192.4
[M]+ 456.21425 187.1
[M]- 456.21535 187.1
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.