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]+ 549.305776 225.9
[M+Na]+ 571.287718 229.0
[M-H]- 547.291224 231.1
[M+NH4]+ 566.332323 244.1
[M+K]+ 587.261658 227.3
[M+H-H2O]+ 531.295760 227.9
[M+HCOO]- 593.296701 231.7
[M+CH3COO]- 607.312351 250.0
[M+Na-2H]- 569.273166 218.6
[M]+ 548.29795142 233.5
[M]- 548.29904858 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

literature stripe

Patent stripe

No patent data available for this compound.