CID 10653082

Pddhv

Structural Information

Molecular Formula
C49H72O11
SMILES
CCCCCCCCCC(=O)O[C@@H]1[C@H]([C@]2([C@@H](C=C(C[C@]3([C@H]2C=C(C3=O)C)O)COC(=O)CC4=CC(=C(C=C4)O)OC)[C@H]5[C@@]1(C5(C)C)OC(=O)CCCCCCCCC)O)C
InChI
InChI=1S/C49H72O11/c1-8-10-12-14-16-18-20-22-40(51)59-45-33(4)48(56)36(43-46(5,6)49(43,45)60-41(52)23-21-19-17-15-13-11-9-2)27-35(30-47(55)39(48)26-32(3)44(47)54)31-58-42(53)29-34-24-25-37(50)38(28-34)57-7/h24-28,33,36,39,43,45,50,55-56H,8-23,29-31H2,1-7H3/t33-,36+,39-,43-,45-,47-,48-,49-/m1/s1
InChIKey
DXGOIXWTPMLJIK-FPBOOSLESA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-13-decanoyloxy-1,6-dihydroxy-8-[[2-(4-hydroxy-3-methoxyphenyl)acetyl]oxymethyl]-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] decanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

836.50745 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.51473 282.7
[M+Na]+ 859.49667 282.0
[M-H]- 835.50017 285.0
[M+NH4]+ 854.54127 281.9
[M+K]+ 875.47061 283.3
[M+H-H2O]+ 819.50471 280.6
[M+HCOO]- 881.50565 281.7
[M+CH3COO]- 895.52130 294.8
[M+Na-2H]- 857.48212 275.5
[M]+ 836.50690 296.9
[M]- 836.50800 296.9
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

patents stripe