CID 6437082

2-hydroxy-3-[11-hydroxy-2-[(e)-4-[4-hydroxy-2-[1-hydroxy-3-(11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4h-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid

Structural Information

Molecular Formula
C44H68O13
SMILES
CC1CCCOC12CCCC(O2)C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(C)(C(=O)O)O)O)C)O)O
InChI
InChI=1S/C44H68O13/c1-25-21-35(56-44(23-25)36(46)14-13-31(54-44)24-41(6,50)40(48)49)26(2)11-12-30-15-18-42(53-30)19-16-34-39(57-42)37(47)29(5)38(52-34)32(45)22-27(3)33-10-7-17-43(55-33)28(4)9-8-20-51-43/h11-12,23,26-28,30-39,45-47,50H,5,7-10,13-22,24H2,1-4,6H3,(H,48,49)/b12-11+
InChIKey
BRFKTXCAUCYQBT-VAWYXSNFSA-N
Compound name
2-hydroxy-3-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(11-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

85
References

130
Patents

804.466 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.47328 285.2
[M+Na]+ 827.45522 281.6
[M-H]- 803.45872 282.3
[M+NH4]+ 822.49982 285.1
[M+K]+ 843.42916 284.6
[M+H-H2O]+ 787.46326 280.6
[M+HCOO]- 849.46420 285.9
[M+CH3COO]- 863.47985 288.7
[M+Na-2H]- 825.44067 309.2
[M]+ 804.46545 294.3
[M]- 804.46655 294.3
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

patents stripe