CID 484776

Trihydroxy-[(1s,2r)-2-hydroxy-1,5-dimethyl-4-oxo-hexyl]-trimethyl-[?]one

Structural Information

Molecular Formula
C28H40O7
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1([C@@H](C=C3C2=CC(=O)[C@@]45[C@@]3(C[C@@H]([C@H]([C@@H]4O5)O)O)C)O)C)C)[C@@H](CC(=O)C(C)C)O
InChI
InChI=1S/C28H40O7/c1-13(2)18(29)11-19(30)14(3)15-7-8-25(4)16-10-22(33)28-24(35-28)23(34)20(31)12-26(28,5)17(16)9-21(32)27(15,25)6/h9-10,13-15,19-21,23-24,30-32,34H,7-8,11-12H2,1-6H3/t14-,15+,19+,20-,21+,23+,24-,25-,26+,27-,28-/m0/s1
InChIKey
YPCQQCSBVYHUNX-VOTXPKCKSA-N
Compound name
(2R,4S,5R,6S,8R,12S,15R,16R,17R)-4,5,17-trihydroxy-15-[(2S,3R)-3-hydroxy-6-methyl-5-oxoheptan-2-yl]-2,12,16-trimethyl-7-oxapentacyclo[9.7.0.02,8.06,8.012,16]octadeca-1(18),10-dien-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.2774 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.28468 209.1
[M+Na]+ 511.26662 215.1
[M-H]- 487.27012 210.7
[M+NH4]+ 506.31122 221.0
[M+K]+ 527.24056 213.6
[M+H-H2O]+ 471.27466 208.6
[M+HCOO]- 533.27560 206.4
[M+CH3COO]- 547.29125 240.0
[M+Na-2H]- 509.25207 207.1
[M]+ 488.27685 213.6
[M]- 488.27795 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.