CID 171120571

Microdiscusoside a

Structural Information

Molecular Formula
C38H62O13
SMILES
C[C@H](CCC(=C)[C@H](C)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)[C@H]2[C@H]([C@@H]([C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@H](C5=C[C@H](CC[C@]45C)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)C)O)O
InChI
InChI=1S/C38H62O13/c1-17(19(3)14-48-35-33(46)29(42)25(40)15-49-35)6-7-18(2)27-31(44)32(45)28-21-13-24(39)23-12-20(51-36-34(47)30(43)26(41)16-50-36)8-10-37(23,4)22(21)9-11-38(27,28)5/h12,18-22,24-36,39-47H,1,6-11,13-16H2,2-5H3/t18-,19-,20+,21-,22+,24-,25-,26-,27+,28-,29+,30+,31-,32-,33-,34-,35-,36+,37-,38-/m1/s1
InChIKey
YJXWNBMYPRLIMI-DLSSYTMASA-N
Compound name
(2R,3R,4S,5R)-2-[(2S,6R)-2-methyl-3-methylidene-6-[(3S,6R,8R,9S,10R,13R,14S,15R,16R,17R)-6,15,16-trihydroxy-10,13-dimethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.41907 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.42635 263.0
[M+Na]+ 749.40829 264.4
[M-H]- 725.41179 259.0
[M+NH4]+ 744.45289 263.5
[M+K]+ 765.38223 263.4
[M+H-H2O]+ 709.41633 252.3
[M+HCOO]- 771.41727 264.8
[M+CH3COO]- 785.43292 268.2
[M+Na-2H]- 747.39374 284.9
[M]+ 726.41852 269.3
[M]- 726.41962 269.3
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.