CID 509095

1,4-methano-s-indacene-3a(1h)-carboxylic acid, 8a-[[(3,4-o-carbonyl-2,6-dideoxy-b-d-glycero-hexopyranosyl)oxy]methyl]-4-formyl-4,4a,5,6,7,7a,8,8a-octahydro-7-methyl-3-(1-methylethyl)-, (4ar,7r,7ar)-

Structural Information

Molecular Formula
C27H36O8
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CC6C([C@H](O5)C)OC(=O)O6
InChI
InChI=1S/C27H36O8/c1-13(2)19-7-16-9-25(11-28)18-6-5-14(3)17(18)10-26(16,27(19,25)23(29)30)12-32-21-8-20-22(15(4)33-21)35-24(31)34-20/h7,11,13-18,20-22H,5-6,8-10,12H2,1-4H3,(H,29,30)/t14-,15-,16?,17-,18-,20?,21-,22?,25?,26?,27?/m1/s1
InChIKey
RCHVVGVZBCTNQU-ITOWUBFOSA-N
Compound name
(4R,5R,8R)-9-formyl-5-methyl-2-[[(4R,6R)-4-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl]oxymethyl]-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

488.24103 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.24831 209.3
[M+Na]+ 511.23025 214.0
[M-H]- 487.23375 217.5
[M+NH4]+ 506.27485 228.4
[M+K]+ 527.20419 212.7
[M+H-H2O]+ 471.23829 210.5
[M+HCOO]- 533.23923 213.4
[M+CH3COO]- 547.25488 217.1
[M+Na-2H]- 509.21570 204.1
[M]+ 488.24048 213.5
[M]- 488.24158 213.5
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.