CID 162650645

Chembl4748409

Structural Information

Molecular Formula
C37H42O10
SMILES
CCC/C=C/C=C/C=C/[C@]12O[C@@H]3[C@@H]4[C@H]5[C@](O5)([C@H]([C@]6([C@H]([C@@]4(O1)[C@@H]([C@H]([C@@]3(O2)C(=C)C)OC(=O)C7=CC=CC=C7)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C37H42O10/c1-6-7-8-9-10-11-15-18-34-45-30-26-29-33(20-38,44-29)32(41)35(42)25(19-22(4)27(35)39)37(26,47-34)23(5)28(36(30,46-34)21(2)3)43-31(40)24-16-13-12-14-17-24/h8-19,23,25-26,28-30,32,38,41-42H,2,6-7,20H2,1,3-5H3/b9-8+,11-10+,18-15+/t23-,25-,26+,28-,29+,30-,32-,33+,34-,35-,36+,37+/m1/s1
InChIKey
SOUIDWZGKWVPTO-WEMWELLCSA-N
Compound name
[(1R,2R,6S,7S,8R,10S,11S,12R,14S,16S,17R,18R)-6,7-dihydroxy-8-(hydroxymethyl)-4,18-dimethyl-14-[(1E,3E,5E)-nona-1,3,5-trienyl]-5-oxo-16-prop-1-en-2-yl-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-17-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

646.2778 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.28508 232.2
[M+Na]+ 669.26702 238.1
[M-H]- 645.27052 238.7
[M+NH4]+ 664.31162 238.8
[M+K]+ 685.24096 237.7
[M+H-H2O]+ 629.27506 230.1
[M+HCOO]- 691.27600 226.7
[M+CH3COO]- 705.29165 236.0
[M+Na-2H]- 667.25247 232.6
[M]+ 646.27725 241.2
[M]- 646.27835 241.2
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.