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

96
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 300.6
[M+Na]+ 985.53426 302.8
[M-H]- 961.53776 298.1
[M+NH4]+ 980.57886 301.3
[M+K]+ 1001.5082 298.8
[M+H-H2O]+ 945.54230 293.9
[M+HCOO]- 1007.5432 301.9
[M+CH3COO]- 1021.5589 304.3
[M+Na-2H]- 983.51971 325.2
[M]+ 962.54449 303.5
[M]- 962.54559 303.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe