CID 482159

Saponin iv

Structural Information

Molecular Formula
C47H76O17
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)OC3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O
InChI
InChI=1S/C47H76O17/c1-22-30(51)32(53)34(55)38(60-22)63-36-26(19-48)61-39(35(56)33(36)54)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,22,24-40,48-56H,9-21H2,1-7H3,(H,57,58)/t22-,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34+,35+,36+,37?,38-,39?,40-,43-,44-,45+,46+,47-/m0/s1
InChIKey
YADGZOSBSVGMPD-AINJXWRASA-N
Compound name
(4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

912.50824 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.51552 303.1
[M+Na]+ 935.49746 304.5
[M-H]- 911.50096 297.6
[M+NH4]+ 930.54206 302.6
[M+K]+ 951.47140 295.4
[M+H-H2O]+ 895.50550 296.2
[M+HCOO]- 957.50644 303.3
[M+CH3COO]- 971.52209 305.7
[M+Na-2H]- 933.48291 327.0
[M]+ 912.50769 305.8
[M]- 912.50879 305.8
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.