CID 127040504

Chembl3742393

Structural Information

Molecular Formula
C35H50O9
SMILES
CCCCCCCCCC/C=C/C=C/C12O[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)O)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C35H50O9/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-32-42-29-25-28-31(20-36,41-28)30(39)33(40)24(19-22(4)26(33)37)35(25,44-32)23(5)27(38)34(29,43-32)21(2)3/h15-19,23-25,27-30,36,38-40H,2,6-14,20H2,1,3-5H3/b16-15+,18-17+/t23-,24-,25+,27-,28+,29-,30-,31+,32?,33-,34+,35+/m1/s1
InChIKey
VFVMKINXNSHTJZ-ZZAXZDSLSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11S,12R,16S,17R,18R)-6,7,17-trihydroxy-8-(hydroxymethyl)-4,18-dimethyl-16-prop-1-en-2-yl-14-[(1E,3E)-tetradeca-1,3-dienyl]-9,13,15,19-tetraoxahexacyclo[12.4.1.01,11.02,6.08,10.012,16]nonadec-3-en-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

614.34546 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.35274 228.6
[M+Na]+ 637.33468 233.5
[M-H]- 613.33818 230.7
[M+NH4]+ 632.37928 236.2
[M+K]+ 653.30862 231.1
[M+H-H2O]+ 597.34272 227.6
[M+HCOO]- 659.34366 221.2
[M+CH3COO]- 673.35931 258.7
[M+Na-2H]- 635.32013 229.3
[M]+ 614.34491 238.1
[M]- 614.34601 238.1
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.