CID 505372

Acodontasteroside g

Structural Information

Molecular Formula
C39H66O14
SMILES
C[C@H](CCC(=C)C(C)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@H]2[C@@H]([C@H]([C@@H](CO2)O)O)OC)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4(C[C@@H]([C@@H]6[C@@]5(CC[C@@H]([C@@H]6O)O)C)O)O)C)O
InChI
InChI=1S/C39H66O14/c1-18(20(3)15-50-35-33(31(47)26(44)16-51-35)53-36-32(49-6)30(46)25(43)17-52-36)7-8-19(2)21-13-23(41)34-37(21,4)12-10-27-38(5)11-9-22(40)29(45)28(38)24(42)14-39(27,34)48/h19-36,40-48H,1,7-17H2,2-6H3/t19-,20?,21-,22+,23-,24+,25-,26-,27-,28+,29+,30+,31+,32-,33-,34-,35-,36+,37-,38-,39+/m1/s1
InChIKey
MXKSWBGGFMZJOH-DRVGXLBBSA-N
Compound name
(3S,4R,5S,6S,8S,9R,10S,13R,14S,15R,17R)-17-[(2R)-7-[(2R,3R,4S,5R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-6-methyl-5-methylideneheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,4,6,8,15-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

758.44525 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.452526 267.8
[M+Na]+ 781.434468 268.8
[M-H]- 757.437974 263.9
[M+NH4]+ 776.479073 268.0
[M+K]+ 797.408408 266.6
[M+H-H2O]+ 741.442510 257.3
[M+HCOO]- 803.443451 269.3
[M+CH3COO]- 817.459101 272.6
[M+Na-2H]- 779.419916 289.9
[M]+ 758.44470142 272.0
[M]- 758.44579858 272.0
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.