CID 138911437

Mogroside ii-a

Structural Information

Molecular Formula
C42H72O14
SMILES
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)[C@H]3CC[C@@]4([C@@]3(C[C@H]([C@@]5([C@H]4CC=C6[C@H]5CC[C@@H](C6(C)C)O)C)O)C)C
InChI
InChI=1S/C42H72O14/c1-20(21-15-16-40(6)26-12-10-22-23(11-13-27(45)38(22,2)3)42(26,8)28(46)17-41(21,40)7)9-14-29(39(4,5)52)55-37-35(33(50)31(48)25(19-44)54-37)56-36-34(51)32(49)30(47)24(18-43)53-36/h10,20-21,23-37,43-52H,9,11-19H2,1-8H3/t20-,21-,23-,24-,25-,26+,27+,28-,29-,30-,31-,32+,33+,34-,35-,36+,37+,40+,41-,42+/m1/s1
InChIKey
NZDCGZOHJTWGOX-KZQQMABOSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(3R,6R)-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-3,11-dihydroxy-4,4,9,13,14-pentamethyl-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2-methylheptan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

800.4922 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.49948 273.1
[M+Na]+ 823.48142 276.4
[M-H]- 799.48492 270.2
[M+NH4]+ 818.52602 274.0
[M+K]+ 839.45536 270.9
[M+H-H2O]+ 783.48946 263.0
[M+HCOO]- 845.49040 275.2
[M+CH3COO]- 859.50605 278.4
[M+Na-2H]- 821.46687 295.5
[M]+ 800.49165 277.8
[M]- 800.49275 277.8
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.