CID 510412

(3br,4r,6ar)-3a-{[(6-deoxy-2,3-di-o-hexanoyl-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
C38H58O10
SMILES
CCCCCC(=O)O[C@@H]1[C@@H]([C@H](O[C@H]([C@H]1OC(=O)CCCCC)OCC23[C@@H]4[C@@H](CC[C@H]4C5(C2(C(=CC3C5)C(C)C)C(=O)O)C=O)C)C)OC
InChI
InChI=1S/C38H58O10/c1-8-10-12-14-28(40)47-32-31(44-7)24(6)46-34(33(32)48-29(41)15-13-11-9-2)45-21-37-25-18-27(22(3)4)38(37,35(42)43)36(19-25,20-39)26-17-16-23(5)30(26)37/h18,20,22-26,30-34H,8-17,19,21H2,1-7H3,(H,42,43)/t23-,24-,25?,26-,30-,31-,32-,33+,34-,36?,37?,38?/m1/s1
InChIKey
QQDVJKCXLKALIC-ARYSYCJDSA-N
Compound name
(3R,4R,7R)-2-[[(2R,3S,4R,5R,6R)-3,4-di(hexanoyloxy)-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

674.403 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.41028 257.7
[M+Na]+ 697.39222 257.1
[M-H]- 673.39572 262.3
[M+NH4]+ 692.43682 271.0
[M+K]+ 713.36616 256.0
[M+H-H2O]+ 657.40026 259.3
[M+HCOO]- 719.40120 261.4
[M+CH3COO]- 733.41685 274.4
[M+Na-2H]- 695.37767 247.1
[M]+ 674.40245 269.1
[M]- 674.40355 269.1
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.