CID 71717037

Momordicoside c

Structural Information

Molecular Formula
C42H72O14
SMILES
C[C@H](CC(C(C(C)(C)O)O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)C)C)C
InChI
InChI=1S/C42H72O14/c1-20(17-24(44)35(51)39(4,5)52)21-13-14-42(8)27-11-9-22-23(40(27,6)15-16-41(21,42)7)10-12-28(38(22,2)3)56-37-34(50)32(48)30(46)26(55-37)19-53-36-33(49)31(47)29(45)25(18-43)54-36/h9,20-21,23-37,43-52H,10-19H2,1-8H3/t20-,21-,23-,24?,25-,26-,27-,28+,29-,30-,31+,32+,33-,34-,35?,36-,37+,40+,41-,42+/m1/s1
InChIKey
MKORKSXRXHAVFX-GAKVBPSZSA-N
Compound name
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[[(3S,8R,9R,10S,13R,14S,17R)-4,4,9,13,14-pentamethyl-17-[(2R)-4,5,6-trihydroxy-6-methylheptan-2-yl]-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2
Patents

800.4922 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.499476 273.9
[M+Na]+ 823.481418 276.7
[M-H]- 799.484924 271.6
[M+NH4]+ 818.526023 274.8
[M+K]+ 839.455358 271.5
[M+H-H2O]+ 783.489460 263.1
[M+HCOO]- 845.490401 276.0
[M+CH3COO]- 859.506051 279.2
[M+Na-2H]- 821.466866 296.6
[M]+ 800.49165142 280.1
[M]- 800.49274858 280.1
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.