CID 16401962

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Structural Information

Molecular Formula
C31H48O4
SMILES
CCCC(=O)O[C@@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)C[C@H]5[C@@H]4[C@@H]([C@]6(O5)CC[C@H](CO6)C)C)C)C
InChI
InChI=1S/C31H48O4/c1-6-7-27(32)34-22-11-13-29(4)21(16-22)8-9-23-24(29)12-14-30(5)25(23)17-26-28(30)20(3)31(35-26)15-10-19(2)18-33-31/h8,19-20,22-26,28H,6-7,9-18H2,1-5H3/t19-,20+,22-,23-,24+,25+,26+,28+,29+,30+,31-/m1/s1
InChIKey
YMEBDYSQHZKCMW-MSRYOSNVSA-N
Compound name
[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.35526 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.36254 222.9
[M+Na]+ 507.34448 225.2
[M-H]- 483.34798 229.2
[M+NH4]+ 502.38908 240.7
[M+K]+ 523.31842 220.5
[M+H-H2O]+ 467.35252 215.2
[M+HCOO]- 529.35346 222.6
[M+CH3COO]- 543.36911 227.8
[M+Na-2H]- 505.32993 215.8
[M]+ 484.35471 217.1
[M]- 484.35581 217.1
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.