CID 497741

(1r,5r)-8-[((3r,5r,9r)-9-ethyl-5-methyl-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
C30H44O6
SMILES
CC[C@H]1CO[C@H]2[C@@H]1C[C@@H](O[C@@H]2C)OCC34C[C@@H]5[C@@H](CC[C@H]5[C@@]6(C3(C(=C[C@H]4C6)C(C)C)C(=O)O)C=O)C
InChI
InChI=1S/C30H44O6/c1-6-19-13-34-26-18(5)36-25(10-21(19)26)35-15-29-12-22-17(4)7-8-23(22)28(14-31)11-20(29)9-24(16(2)3)30(28,29)27(32)33/h9,14,16-23,25-26H,6-8,10-13,15H2,1-5H3,(H,32,33)/t17-,18-,19+,20+,21-,22-,23-,25-,26-,28+,29?,30?/m1/s1
InChIKey
MCYXNPCESIKEEI-IBKPVCLISA-N
Compound name
(4R,5R,8R,9S,11R)-2-[[(3R,3aR,5R,7R,7aS)-3-ethyl-7-methyl-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

500.31378 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 220.7
[M+Na]+ 523.30300 224.1
[M-H]- 499.30650 227.7
[M+NH4]+ 518.34760 240.8
[M+K]+ 539.27694 220.4
[M+H-H2O]+ 483.31104 220.2
[M+HCOO]- 545.31198 224.2
[M+CH3COO]- 559.32763 227.2
[M+Na-2H]- 521.28845 212.1
[M]+ 500.31323 222.6
[M]- 500.31433 222.6
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.