CID 497740

[(3ar,5r,7r,7as)-3,3,7-trimethyl-2,3a,4,5,7,7a-hexahydrofuro[2,3-c]pyran-5-yl]oxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C30H44O6
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3([C@@H]4C[C@]2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5C[C@H]6[C@@H]([C@H](O5)C)OCC6(C)C
InChI
InChI=1S/C30H44O6/c1-16(2)22-9-19-11-28(13-31)21-8-7-17(3)20(21)12-29(19,30(22,28)26(32)33)15-34-24-10-23-25(18(4)36-24)35-14-27(23,5)6/h9,13,16-21,23-25H,7-8,10-12,14-15H2,1-6H3,(H,32,33)/t17-,18-,19+,20-,21-,23+,24-,25-,28+,29?,30?/m1/s1
InChIKey
RUYFZVMHYGRJKH-SIWARCMKSA-N
Compound name
(4R,5R,8R,9S,11R)-2-[[(3aR,5R,7R,7aS)-3,3,7-trimethyl-2,3a,4,5,7,7a-hexahydrofuro[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

1
References

0
Patents

500.31378 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 217.8
[M+Na]+ 523.30300 222.6
[M-H]- 499.30650 225.0
[M+NH4]+ 518.34760 239.8
[M+K]+ 539.27694 218.7
[M+H-H2O]+ 483.31104 217.5
[M+HCOO]- 545.31198 221.3
[M+CH3COO]- 559.32763 224.8
[M+Na-2H]- 521.28845 210.9
[M]+ 500.31323 220.4
[M]- 500.31433 220.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.