CID 497743

(1r,5r)-8-{[(3r,5r,9r)-5-methyl-9-(methylethyl)-4,7-dioxabicyclo[4.3.0]non-3-yloxy]methyl}-1-formyl-5-methyl-10-(methylethyl)tetracyclo[7.4.0.0<2,6>.0<8,12>]tridec-10-ene-9-carboxylic acid

Structural Information

Molecular Formula
C31H46O6
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](CO[C@@H]6[C@H](O5)C)C(C)C
InChI
InChI=1S/C31H46O6/c1-16(2)23-13-35-27-19(6)37-26(10-21(23)27)36-15-30-12-22-18(5)7-8-24(22)29(14-32)11-20(30)9-25(17(3)4)31(29,30)28(33)34/h9,14,16-24,26-27H,7-8,10-13,15H2,1-6H3,(H,33,34)/t18-,19-,20+,21-,22-,23-,24-,26-,27-,29+,30?,31?/m1/s1
InChIKey
JWLWQCLAHFIOMF-HCJJCVNDSA-N
Compound name
(4R,5R,8R,9S,11R)-2-[[(3R,3aR,5R,7R,7aS)-7-methyl-3-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-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

1
References

0
Patents

514.32947 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.33675 225.1
[M+Na]+ 537.31869 227.7
[M-H]- 513.32219 231.9
[M+NH4]+ 532.36329 244.5
[M+K]+ 553.29263 224.5
[M+H-H2O]+ 497.32673 225.1
[M+HCOO]- 559.32767 227.2
[M+CH3COO]- 573.34332 247.5
[M+Na-2H]- 535.30414 215.2
[M]+ 514.32892 226.8
[M]- 514.33002 226.8
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.