CID 497749

[(3s,3ar,4r,6r,7as)-3,4-dimethyl-3,3a,4,6,7,7a-hexahydro-2h-furo[3,2-c]pyran-6-yl]oxymethyl-formyl-isopropyl-methyl-[?]carboxylic acid

Structural Information

Molecular Formula
C29H42O6
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](CO6)C)[C@H](O5)C
InChI
InChI=1S/C29H42O6/c1-15(2)22-8-19-10-27(13-30)21-7-6-16(3)20(21)11-28(19,29(22,27)26(31)32)14-34-24-9-23-25(18(5)35-24)17(4)12-33-23/h8,13,15-21,23-25H,6-7,9-12,14H2,1-5H3,(H,31,32)/t16-,17-,18-,19+,20-,21-,23+,24-,25-,27+,28?,29?/m1/s1
InChIKey
UMSYQURYUZUJHN-ZNDAJUINSA-N
Compound name
(4R,5R,8R,9S,11R)-2-[[(3S,3aR,4R,6R,7aS)-3,4-dimethyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyran-6-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

486.29813 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.30541 216.4
[M+Na]+ 509.28735 220.4
[M-H]- 485.29085 223.7
[M+NH4]+ 504.33195 237.2
[M+K]+ 525.26129 216.8
[M+H-H2O]+ 469.29539 216.1
[M+HCOO]- 531.29633 220.3
[M+CH3COO]- 545.31198 223.4
[M+Na-2H]- 507.27280 208.4
[M]+ 486.29758 218.2
[M]- 486.29868 218.2
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.