CID 457128

Dtxsid40941781

Structural Information

Molecular Formula
C29H40O6
SMILES
C[C@@H]1CC[C@H]2[C@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)COC5C[C@@H]6[C@H]([C@H](O5)C)OCC6=C
InChI
InChI=1S/C29H40O6/c1-15(2)23-8-19-10-27(13-30)22-7-6-16(3)21(22)11-28(19,29(23,27)26(31)32)14-34-24-9-20-17(4)12-33-25(20)18(5)35-24/h8,13,15-16,18-22,24-25H,4,6-7,9-12,14H2,1-3,5H3,(H,31,32)/t16-,18-,19+,20+,21+,22+,24?,25+,27+,28+,29+/m1/s1
InChIKey
GGMPSVPIOWGTTA-HSLWDXDOSA-N
Compound name
(1R,2S,4S,5R,8S,9S,11R)-2-[[(3aS,7R,7aR)-7-methyl-3-methylidene-4,5,7,7a-tetrahydro-3aH-furo[2,3-c]pyran-5-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

484.2825 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.28978 215.6
[M+Na]+ 507.27172 219.8
[M-H]- 483.27522 222.9
[M+NH4]+ 502.31632 236.3
[M+K]+ 523.24566 215.7
[M+H-H2O]+ 467.27976 215.3
[M+HCOO]- 529.28070 219.7
[M+CH3COO]- 543.29635 222.6
[M+Na-2H]- 505.25717 207.6
[M]+ 484.28195 216.7
[M]- 484.28305 216.7
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.