CID 510402

(3br,4r,6ar)-3a-({[6-deoxy-4-o-methyl-3-o-(2-methylhexanoyl)-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
C33H50O9
SMILES
CCCCC(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/C33H50O9/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/h13,15,17-22,24-27,29,35H,8-12,14,16H2,1-7H3,(H,37,38)/t18-,19?,20-,21?,22-,24-,25+,26-,27+,29-,31?,32?,33?/m1/s1
InChIKey
ZARRWRRRQWOAOO-NJXTWIEGSA-N
Compound name
(3R,4R,7R)-8-formyl-2-[[(2R,3S,4S,5R,6R)-3-hydroxy-5-methoxy-6-methyl-4-(2-methylhexanoyloxy)oxan-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

590.34546 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.35274 238.1
[M+Na]+ 613.33468 239.5
[M-H]- 589.33818 242.6
[M+NH4]+ 608.37928 254.4
[M+K]+ 629.30862 238.1
[M+H-H2O]+ 573.34272 240.3
[M+HCOO]- 635.34366 241.8
[M+CH3COO]- 649.35931 258.8
[M+Na-2H]- 611.32013 228.5
[M]+ 590.34491 245.9
[M]- 590.34601 245.9
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.