CID 510397

(3br,4r,6ar)-3a-{[(6-deoxy-3-o-hexanoyl-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
C32H48O9
SMILES
CCCCCC(=O)O[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/C32H48O9/c1-7-8-9-10-23(34)41-27-25(35)28(40-19(5)26(27)38-6)39-16-31-20-13-22(17(2)3)32(31,29(36)37)30(14-20,15-33)21-12-11-18(4)24(21)31/h13,15,17-21,24-28,35H,7-12,14,16H2,1-6H3,(H,36,37)/t18-,19-,20?,21-,24-,25+,26-,27+,28-,30?,31?,32?/m1/s1
InChIKey
KZWKTQRZNUUPLX-LYHVYZDJSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-4-hexanoyloxy-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

576.32983 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.33711 234.1
[M+Na]+ 599.31905 236.3
[M-H]- 575.32255 238.8
[M+NH4]+ 594.36365 251.1
[M+K]+ 615.29299 234.3
[M+H-H2O]+ 559.32709 235.8
[M+HCOO]- 621.32803 239.2
[M+CH3COO]- 635.34368 255.3
[M+Na-2H]- 597.30450 225.9
[M]+ 576.32928 242.2
[M]- 576.33038 242.2
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.