CID 176454200

Chebi:234053

Structural Information

Molecular Formula
C36H58O11
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)O)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/C36H58O11/c1-17-9-10-36(31(45)47-30-27(43)26(42)25(41)22(15-37)46-30)12-11-34(5)19(24(36)18(17)2)7-8-23-32(3)13-21(40)29(44)33(4,16-38)28(32)20(39)14-35(23,34)6/h7,17-18,20-30,37-44H,8-16H2,1-6H3/t17-,18+,20-,21-,22-,23-,24+,25-,26+,27-,28-,29+,30+,32-,33+,34-,35-,36+/m1/s1
InChIKey
MGNZHYLGGAJONB-SOSDYORXSA-N
Compound name
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,10,11-trihydroxy-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

0
References

0
Patents

666.3979 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 667.405176 253.7
[M+Na]+ 689.387118 257.4
[M-H]- 665.390624 248.2
[M+NH4]+ 684.431723 253.9
[M+K]+ 705.361058 247.2
[M+H-H2O]+ 649.395160 242.7
[M+HCOO]- 711.396101 255.7
[M+CH3COO]- 725.411751 259.3
[M+Na-2H]- 687.372566 276.0
[M]+ 666.39735142 257.7
[M]- 666.39844858 257.7
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.