CID 510404

(3br,4r,6ar)-3a-{[(3-o-benzoyl-6-deoxy-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
C33H42O9
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1C3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H]([C@@H]([C@@H]([C@H](O5)C)OC)OC(=O)C6=CC=CC=C6)O
InChI
InChI=1S/C33H42O9/c1-17(2)23-13-21-14-31(15-34)22-12-11-18(3)24(22)32(21,33(23,31)30(37)38)16-40-29-25(35)27(26(39-5)19(4)41-29)42-28(36)20-9-7-6-8-10-20/h6-10,13,15,17-19,21-22,24-27,29,35H,11-12,14,16H2,1-5H3,(H,37,38)/t18-,19-,21?,22-,24-,25+,26-,27+,29-,31?,32?,33?/m1/s1
InChIKey
DTZKZIQGAAFUFG-NYMWMVKRSA-N
Compound name
(3R,4R,7R)-2-[[(2R,3S,4S,5R,6R)-4-benzoyloxy-3-hydroxy-5-methoxy-6-methyloxan-2-yl]oxymethyl]-8-formyl-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

582.2829 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.29018 232.6
[M+Na]+ 605.27212 235.5
[M-H]- 581.27562 241.4
[M+NH4]+ 600.31672 248.9
[M+K]+ 621.24606 233.9
[M+H-H2O]+ 565.28016 232.4
[M+HCOO]- 627.28110 238.9
[M+CH3COO]- 641.29675 254.7
[M+Na-2H]- 603.25757 224.5
[M]+ 582.28235 238.8
[M]- 582.28345 238.8
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.