CID 131751772

Melilotussaponin o2

Structural Information

Molecular Formula
C47H72O19
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C(=O)O)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C47H72O19/c1-20-28(51)30(53)33(56)38(62-20)65-35-29(52)23(49)18-61-39(35)66-36-32(55)31(54)34(37(57)58)64-40(36)63-27-11-12-44(4)24(45(27,5)19-48)10-13-47(7)25(44)9-8-21-22-16-42(2,41(59)60)17-26(50)43(22,3)14-15-46(21,47)6/h8,20,22-25,27-36,38-40,48-49,51-56H,9-19H2,1-7H3,(H,57,58)(H,59,60)
InChIKey
SQDFOCSKXIUZKC-UHFFFAOYSA-N
Compound name
6-[[11-carboxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

940.4668 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.47408 296.0
[M+Na]+ 963.45602 292.1
[M+NH4]+ 958.50062 294.4
[M+K]+ 979.42996 300.6
[M-H]- 939.45952 288.9
[M+Na-2H]- 961.44147 314.2
[M]+ 940.46625 293.3
[M]- 940.46735 293.3
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