CID 162647222

Chembl4744027

Structural Information

Molecular Formula
C34H50O9
SMILES
CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C(=O)C(=C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)CCCCC)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C34H50O9/c1-7-9-11-12-14-16-25(37)43-34-28(31(34,5)6)26-27(38)22(19-35)18-32(40)23(17-20(3)29(32)39)33(26,41)21(4)30(34)42-24(36)15-13-10-8-2/h17-18,21,23,26,28,30,35,40-41H,7-16,19H2,1-6H3/t21-,23-,26+,28-,30-,32-,33+,34-/m1/s1
InChIKey
QZJJFBPXTYFVSV-BTHXHEGYSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-14-hexanoyloxy-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5,9-dioxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,7-dienyl] octanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.34546 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.35274 230.6
[M+Na]+ 625.33468 235.6
[M-H]- 601.33818 232.6
[M+NH4]+ 620.37928 239.2
[M+K]+ 641.30862 234.5
[M+H-H2O]+ 585.34272 230.6
[M+HCOO]- 647.34366 233.7
[M+CH3COO]- 661.35931 257.6
[M+Na-2H]- 623.32013 227.9
[M]+ 602.34491 240.9
[M]- 602.34601 240.9
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.