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

0
Patents

468.2512 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.25848 207.9
[M+Na]+ 491.24042 216.0
[M-H]- 467.24392 216.1
[M+NH4]+ 486.28502 219.5
[M+K]+ 507.21436 214.0
[M+H-H2O]+ 451.24846 202.7
[M+HCOO]- 513.24940 208.2
[M+CH3COO]- 527.26505 215.0
[M+Na-2H]- 489.22587 205.9
[M]+ 468.25065 210.3
[M]- 468.25175 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.