CID 85229914

Araliasaponin iii

Structural Information

Molecular Formula
C53H86O23
SMILES
CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(CO6)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)O)O)O)O)O)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
InChI
InChI=1S/C53H86O23/c1-48(2)14-15-53(47(68)76-45-38(65)36(63)33(60)26(19-55)71-45)23(16-48)22-8-9-29-50(5)12-11-31(49(3,4)28(50)10-13-51(29,6)52(22,7)17-30(53)58)73-43-39(66)41(24(57)21-69-43)74-46-40(67)42(34(61)27(20-56)72-46)75-44-37(64)35(62)32(59)25(18-54)70-44/h8,23-46,54-67H,9-21H2,1-7H3
InChIKey
AHEWVDSAOCOLCK-UHFFFAOYSA-N
Compound name
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 10-[4-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1090.556 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5633 329.4
[M+Na]+ 1113.5452 331.0
[M-H]- 1089.5487 325.0
[M+NH4]+ 1108.5898 329.3
[M+K]+ 1129.5192 322.8
[M+H-H2O]+ 1073.5533 326.7
[M+HCOO]- 1135.5542 329.3
[M+CH3COO]- 1149.5699 331.0
[M+Na-2H]- 1111.5307 355.4
[M]+ 1090.5555 330.7
[M]- 1090.5565 330.7
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