CID 125126167

Mogroside iii-a1

Structural Information

Molecular Formula
C48H82O19
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[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O)C)O)C)C
InChI
InChI=1S/C48H82O19/c1-21(22-15-16-46(6)28-12-10-23-24(11-13-29(51)44(23,2)3)48(28,8)30(52)17-47(22,46)7)9-14-31(45(4,5)61)66-43-40(67-42-39(60)36(57)33(54)26(19-50)64-42)37(58)34(55)27(65-43)20-62-41-38(59)35(56)32(53)25(18-49)63-41/h10,21-22,24-43,49-61H,9,11-20H2,1-8H3/t21-,22-,24-,25-,26-,27-,28+,29+,30-,31-,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,46+,47-,48+/m1/s1
InChIKey
DDDXYRAMQRKPDO-GOILQDHQSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(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-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

962.54504 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.55232 294.6
[M+Na]+ 985.53426 292.5
[M+NH4]+ 980.57886 293.8
[M+K]+ 1001.5082 299.2
[M-H]- 961.53776 287.9
[M+Na-2H]- 983.51971 310.1
[M]+ 962.54449 292.5
[M]- 962.54559 292.5
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

patents stripe