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]+ 759.45253 267.8
[M+Na]+ 781.43447 268.8
[M-H]- 757.43797 263.9
[M+NH4]+ 776.47907 268.0
[M+K]+ 797.40841 266.6
[M+H-H2O]+ 741.44251 257.3
[M+HCOO]- 803.44345 269.3
[M+CH3COO]- 817.45910 272.6
[M+Na-2H]- 779.41992 289.9
[M]+ 758.44470 272.0
[M]- 758.44580 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.