CID 75114445

[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1h-picene-4a-carboxylate

Structural Information

Molecular Formula
C43H68O13
SMILES
CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(CO6)O)O)O)C)C)C2C1C)C)C(=O)OC7C(C(C(C(O7)CO)O)OC(=O)C)O
InChI
InChI=1S/C43H68O13/c1-21-11-16-43(38(51)56-37-34(50)35(53-23(3)45)32(48)26(19-44)54-37)18-17-41(7)24(30(43)22(21)2)9-10-28-40(6)14-13-29(39(4,5)27(40)12-15-42(28,41)8)55-36-33(49)31(47)25(46)20-52-36/h9,21-22,25-37,44,46-50H,10-20H2,1-8H3
InChIKey
SWZMTTVYUGMJST-UHFFFAOYSA-N
Compound name
[4-acetyloxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] 1,2,6a,6b,9,9,12a-heptamethyl-10-(3,4,5-trihydroxyoxan-2-yl)oxy-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

792.466 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.47328 283.4
[M+Na]+ 815.45522 285.4
[M-H]- 791.45872 278.8
[M+NH4]+ 810.49982 283.3
[M+K]+ 831.42916 274.8
[M+H-H2O]+ 775.46326 273.3
[M+HCOO]- 837.46420 284.5
[M+CH3COO]- 851.47985 287.5
[M+Na-2H]- 813.44067 306.6
[M]+ 792.46545 289.2
[M]- 792.46655 289.2
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.