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 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

No literature data available for this compound.

Patent stripe

patents stripe