CID 510396

(3br,4r,6ar)-3a-{[(3-o-butyryl-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
C30H44O9
SMILES
CCCC(=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/C30H44O9/c1-7-8-21(32)39-25-23(33)26(38-17(5)24(25)36-6)37-14-29-18-11-20(15(2)3)30(29,27(34)35)28(12-18,13-31)19-10-9-16(4)22(19)29/h11,13,15-19,22-26,33H,7-10,12,14H2,1-6H3,(H,34,35)/t16-,17-,18?,19-,22-,23+,24-,25+,26-,28?,29?,30?/m1/s1
InChIKey
PAMIZVOUQICTLH-UDCXGWALSA-N
Compound name
(3R,4R,7R)-2-[[(2R,3S,4S,5R,6R)-4-butanoyloxy-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

548.2985 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.30578 225.9
[M+Na]+ 571.28772 229.0
[M-H]- 547.29122 231.1
[M+NH4]+ 566.33232 244.1
[M+K]+ 587.26166 227.3
[M+H-H2O]+ 531.29576 227.9
[M+HCOO]- 593.29670 231.7
[M+CH3COO]- 607.31235 250.0
[M+Na-2H]- 569.27317 218.6
[M]+ 548.29795 233.5
[M]- 548.29905 233.5
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.