CID 162649092

Chembl4745346

Structural Information

Molecular Formula
C37H48O10
SMILES
CCC/C=C/C=C/C=C/C(=O)O[C@H]1[C@H](C[C@@H]2[C@]13[C@@H]([C@@]([C@H](O3)[C@@H]4[C@@]2([C@@H](C[C@]([C@@H]4O)(C(=C)C)O)C)O)(COC(=O)C5=CC=CC=C5)O)O)C
InChI
InChI=1S/C37H48O10/c1-6-7-8-9-10-11-15-18-27(38)46-30-23(4)19-26-36(44)24(5)20-34(42,22(2)3)29(39)28(36)31-35(43,33(41)37(26,30)47-31)21-45-32(40)25-16-13-12-14-17-25/h8-18,23-24,26,28-31,33,39,41-44H,2,6-7,19-21H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,24+,26-,28+,29+,30-,31+,33+,34+,35-,36-,37+/m0/s1
InChIKey
CUOYQZHFGSBCJE-WJZYJPHXSA-N
Compound name
[(1S,2S,3S,5S,6R,7R,9R,10R,11R,12R,13R,14R)-2-[(2E,4E,6E)-deca-2,4,6-trienoyl]oxy-6,9,10,13,14-pentahydroxy-3,7-dimethyl-9-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,5.06,11]pentadecan-13-yl]methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.32477 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.33205 251.7
[M+Na]+ 675.31399 253.0
[M-H]- 651.31749 251.3
[M+NH4]+ 670.35859 261.7
[M+K]+ 691.28793 249.0
[M+H-H2O]+ 635.32203 249.7
[M+HCOO]- 697.32297 248.9
[M+CH3COO]- 711.33862 262.4
[M+Na-2H]- 673.29944 246.0
[M]+ 652.32422 253.8
[M]- 652.32532 253.8
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.