CID 3084736

Dtxsid60960015

Structural Information

Molecular Formula
C28H36O6
SMILES
CC1=C(C(=O)OC(C1)[C@@H](C)[C@H]2CCC3[C@@]2(C(=O)CC4C3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)C
InChI
InChI=1S/C28H36O6/c1-13-11-19(33-25(31)14(13)2)15(3)16-8-9-17-22-18(12-21(30)26(16,17)4)27(5)20(29)7-6-10-28(27,32)24-23(22)34-24/h6-7,15-19,22-24,32H,8-12H2,1-5H3/t15-,16+,17?,18?,19?,22?,23-,24-,26+,27-,28-/m0/s1
InChIKey
UEXBVTCXVKSQTD-FASANRHASA-N
Compound name
(2S,4S,5R,10R,14R,15R)-15-[(1S)-1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)ethyl]-5-hydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-ene-9,13-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

468.2512 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.258476 207.9
[M+Na]+ 491.240418 216.0
[M-H]- 467.243924 216.1
[M+NH4]+ 486.285023 219.5
[M+K]+ 507.214358 214.0
[M+H-H2O]+ 451.248460 202.7
[M+HCOO]- 513.249401 208.2
[M+CH3COO]- 527.265051 215.0
[M+Na-2H]- 489.225866 205.9
[M]+ 468.25065142 210.3
[M]- 468.25174858 210.3
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.