CID 134814863

Chembl5409166

Structural Information

Molecular Formula
C45H74O8
SMILES
CCCCCCCCCCCCCCCCCCCCCCC(=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)C)[C@H]4[C@@]1(C4(C)C)O)O)C
InChI
InChI=1S/C45H74O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(47)53-41-33(3)44(50)36(39-42(5,6)45(39,41)51)29-35(31-52-34(4)46)30-43(49)37(44)28-32(2)40(43)48/h28-29,33,36-37,39,41,49-51H,7-27,30-31H2,1-6H3/t33-,36+,37-,39-,41-,43-,44-,45-/m1/s1
InChIKey
ZDONEFNOAGVOTR-MJQKWRELSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-8-(acetyloxymethyl)-1,6,13-trihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] tricosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

742.5384 Da
Monoisotopic Mass

11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.54568 267.4
[M+Na]+ 765.52762 267.2
[M-H]- 741.53112 266.7
[M+NH4]+ 760.57222 270.5
[M+K]+ 781.50156 264.3
[M+H-H2O]+ 725.53566 265.6
[M+HCOO]- 787.53660 267.0
[M+CH3COO]- 801.55225 281.0
[M+Na-2H]- 763.51307 260.3
[M]+ 742.53785 279.3
[M]- 742.53895 279.3
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.