CID 162647004

Chembl4741288

Structural Information

Molecular Formula
C35H46O9
SMILES
CCCCCCCC(=O)O[C@@]12[C@@H]([C@H]([C@@]3([C@@H]4C=C(C(=O)[C@]4(C[C@](C=C3[C@@H]1C2(C)C)(CO)O)O)C)O)C)OC(=O)C5=CC=CC=C5
InChI
InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(31(35,4)5)24-18-32(40,20-36)19-33(41)25(17-21(2)28(33)38)34(24,42)22(3)29(35)43-30(39)23-14-11-10-12-15-23/h10-12,14-15,17-18,22,25,27,29,36,40-42H,6-9,13,16,19-20H2,1-5H3/t22-,25-,27-,29-,32-,33-,34-,35-/m1/s1
InChIKey
ZXDQDKMZRZAECO-FVCLZUETSA-N
Compound name
[(1S,2S,6R,8S,11S,13S,14R,15R)-1,6,8-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,9-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

610.3142 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32148 234.2
[M+Na]+ 633.30342 239.8
[M-H]- 609.30692 238.3
[M+NH4]+ 628.34802 243.1
[M+K]+ 649.27736 239.7
[M+H-H2O]+ 593.31146 232.9
[M+HCOO]- 655.31240 236.7
[M+CH3COO]- 669.32805 254.2
[M+Na-2H]- 631.28887 233.6
[M]+ 610.31365 242.1
[M]- 610.31475 242.1
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.