CID 6478985

(3br,4r,6ar)-3a-[({6-deoxy-4-o-methyl-3-o-[(2e)-2-methylhex-2-enoyl]-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
C33H48O9
SMILES
CCC/C=C(\C)/C(=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/C33H48O9/c1-8-9-10-19(5)28(36)42-27-25(35)29(41-20(6)26(27)39-7)40-16-32-21-13-23(17(2)3)33(32,30(37)38)31(14-21,15-34)22-12-11-18(4)24(22)32/h10,13,15,17-18,20-22,24-27,29,35H,8-9,11-12,14,16H2,1-7H3,(H,37,38)/b19-10+/t18-,20-,21?,22-,24-,25+,26-,27+,29-,31?,32?,33?/m1/s1
InChIKey
DPHZTFVKRSDZTL-HASYMRENSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-[(E)-2-methylhex-2-enoyl]oxyoxan-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

588.32983 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 589.33711 237.3
[M+Na]+ 611.31905 239.1
[M-H]- 587.32255 241.9
[M+NH4]+ 606.36365 253.7
[M+K]+ 627.29299 237.1
[M+H-H2O]+ 571.32709 239.6
[M+HCOO]- 633.32803 241.3
[M+CH3COO]- 647.34368 257.8
[M+Na-2H]- 609.30450 227.8
[M]+ 588.32928 244.4
[M]- 588.33038 244.4
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.