CID 10372074

Quadranoside iv

Structural Information

Molecular Formula
C36H58O10
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H58O10/c1-18-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(36)19(18)2)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h7,18-19,21-30,37-43H,8-17H2,1-6H3/t18-,19+,21-,22-,23-,24-,25+,26-,27+,28-,29+,30+,32+,33+,34-,35-,36+/m1/s1
InChIKey
OEGYWKLSOORPGU-SXLQXSQGSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-1,2,6a,6b,9,12a-hexamethyl-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
1
Annotation Hits

3
References

3
Patents

650.403 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.410276 252.9
[M+Na]+ 673.392218 256.6
[M-H]- 649.395724 247.5
[M+NH4]+ 668.436823 253.1
[M+K]+ 689.366158 246.3
[M+H-H2O]+ 633.400260 247.3
[M+HCOO]- 695.401201 254.9
[M+CH3COO]- 709.416851 266.6
[M+Na-2H]- 671.377666 274.9
[M]+ 650.40245142 257.3
[M]- 650.40354858 257.3
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.