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]+ 667.40518 253.7
[M+Na]+ 689.38712 257.4
[M-H]- 665.39062 248.2
[M+NH4]+ 684.43172 253.9
[M+K]+ 705.36106 247.2
[M+H-H2O]+ 649.39516 242.7
[M+HCOO]- 711.39610 255.7
[M+CH3COO]- 725.41175 259.3
[M+Na-2H]- 687.37257 276.0
[M]+ 666.39735 257.7
[M]- 666.39845 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.