CID 101293636

Chembl3740065

Structural Information

Molecular Formula
C35H50O8
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[C@@]3(O2)C(=C)C)C)C=C(C6=O)C)O)O)CO
InChI
InChI=1S/C35H50O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-33-41-28-26-29-32(21-36,40-29)30(38)34(39)25(19-23(4)27(34)37)35(26,43-33)24(5)20-31(28,42-33)22(2)3/h15-19,24-26,28-30,36,38-39H,2,6-14,20-21H2,1,3-5H3/b16-15+,18-17+/t24-,25-,26-,28-,29+,30-,31-,32+,33?,34-,35+/m1/s1
InChIKey
XUTWSWVTCRFNFW-YDNPDWLLSA-N
Compound name
(1R,2R,6S,7S,8R,10S,11S,12R,16R,18R)-6,7-dihydroxy-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

598.3506 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.35788 226.4
[M+Na]+ 621.33982 231.4
[M-H]- 597.34332 229.5
[M+NH4]+ 616.38442 235.0
[M+K]+ 637.31376 228.5
[M+H-H2O]+ 581.34786 224.5
[M+HCOO]- 643.34880 220.4
[M+CH3COO]- 657.36445 256.8
[M+Na-2H]- 619.32527 226.9
[M]+ 598.35005 235.3
[M]- 598.35115 235.3
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.