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]+ 485.362536 222.9
[M+Na]+ 507.344478 225.2
[M-H]- 483.347984 229.2
[M+NH4]+ 502.389083 240.7
[M+K]+ 523.318418 220.5
[M+H-H2O]+ 467.352520 215.2
[M+HCOO]- 529.353461 222.6
[M+CH3COO]- 543.369111 227.8
[M+Na-2H]- 505.329926 215.8
[M]+ 484.35471142 217.1
[M]- 484.35580858 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.