CID 510410

(3br,4r,6ar)-3a-{[(6-deoxy-3-o-hexyl-4-o-methyl-b-d-altropyranosyl)oxy]methyl}-7-formyl-1-isopropyl-4-methyl-3,3a,3b,4,5,6,6a,7-octahydro-7ah-3,7-methanocyclopenta[a]pentalene-7a-carboxylic acid

Structural Information

Molecular Formula
C32H50O8
SMILES
CCCCCCO[C@H]1[C@@H]([C@@H](O[C@@H]([C@H]1OC)C)OCC23[C@@H]4[C@@H](CC[C@H]4C5(C2(C(=CC3C5)C(C)C)C(=O)O)C=O)C)O
InChI
InChI=1S/C32H50O8/c1-7-8-9-10-13-38-27-25(34)28(40-20(5)26(27)37-6)39-17-31-21-14-23(18(2)3)32(31,29(35)36)30(15-21,16-33)22-12-11-19(4)24(22)31/h14,16,18-22,24-28,34H,7-13,15,17H2,1-6H3,(H,35,36)/t19-,20-,21?,22-,24-,25+,26-,27+,28-,30?,31?,32?/m1/s1
InChIKey
WDSFAPQQJIILIF-WMEQSXMHSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-4-hexoxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-4-methyl-12-propan-2-yltetracyclo[6.4.0.02,10.03,7]dodec-11-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.3506 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.357876 233.4
[M+Na]+ 585.339818 236.0
[M-H]- 561.343324 238.0
[M+NH4]+ 580.384423 251.1
[M+K]+ 601.313758 232.9
[M+H-H2O]+ 545.347860 234.2
[M+HCOO]- 607.348801 239.2
[M+CH3COO]- 621.364451 253.3
[M+Na-2H]- 583.325266 225.2
[M]+ 562.35005142 241.2
[M]- 562.35114858 241.2
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.