CID 131753078

Amaranthussaponin iii

Structural Information

Molecular Formula
C47H72O19
SMILES
CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(CC4(C(C3(C)C)CCC5(C4CC=C6C5(CCC7(C6CC(=C)CC7)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C)O)C(=O)O)O)O)O)O
InChI
InChI=1S/C47H72O19/c1-19-10-13-47(42(60)66-40-32(55)30(53)28(51)24(18-48)62-40)15-14-45(6)21(22(47)16-19)8-9-26-44(5)17-23(49)37(43(3,4)25(44)11-12-46(26,45)7)65-41-34(57)35(33(56)36(64-41)38(58)59)63-39-31(54)29(52)27(50)20(2)61-39/h8,20,22-37,39-41,48-57H,1,9-18H2,2-7H3,(H,58,59)
InChIKey
TZCDWUQFJLHHQX-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-6-[[2-hydroxy-4,4,6a,6b,14b-pentamethyl-11-methylidene-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

940.4668 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.47408 304.2
[M+Na]+ 963.45602 305.2
[M-H]- 939.45952 299.7
[M+NH4]+ 958.50062 304.0
[M+K]+ 979.42996 297.0
[M+H-H2O]+ 923.46406 298.1
[M+HCOO]- 985.46500 304.6
[M+CH3COO]- 999.48065 307.0
[M+Na-2H]- 961.44147 329.4
[M]+ 940.46625 307.8
[M]- 940.46735 307.8
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