CID 131752825

Saponin d

Structural Information

Molecular Formula
C48H78O17
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)OC9C(C(C(C(O9)C)O)O)O)C)CO)O)O)O)O)O
InChI
InChI=1S/C48H78O17/c1-21(2)16-24-17-46(9,65-41-37(57)34(54)31(51)23(4)60-41)39-25-10-11-28-44(7)14-13-29(43(5,6)27(44)12-15-45(28,8)47(25)19-48(39,64-24)58-20-47)62-42-38(35(55)32(52)26(18-49)61-42)63-40-36(56)33(53)30(50)22(3)59-40/h16,22-42,49-57H,10-15,17-20H2,1-9H3
InChIKey
FJESIUXDUUJRCG-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-16-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

389
Patents

926.5239 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.53118 289.5
[M+Na]+ 949.51312 285.5
[M+NH4]+ 944.55772 287.2
[M+K]+ 965.48706 295.0
[M-H]- 925.51662 281.7
[M+Na-2H]- 947.49857 300.8
[M]+ 926.52335 286.0
[M]- 926.52445 286.0
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