CID 14186194

Acetylsoyasaponin a3

Structural Information

Molecular Formula
C60H92O27
SMILES
CC(=O)OCC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(C(CC4C3(CCC5(C4=CCC6C5(CCC7C6(CCC(C7(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)C)(C)C)O)O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C60H92O27/c1-25(62)76-23-33-43(79-26(2)63)46(80-27(3)64)47(81-28(4)65)54(82-33)84-42-32(67)22-78-52(41(42)72)87-49-48(73)55(5,6)20-30-29-12-13-35-57(8)16-15-36(58(9,24-61)34(57)14-17-60(35,11)59(29,10)19-18-56(30,49)7)83-53-45(39(70)38(69)44(85-53)50(74)75)86-51-40(71)37(68)31(66)21-77-51/h12,30-49,51-54,61,66-73H,13-24H2,1-11H3,(H,74,75)
InChIKey
UDWZSXHXZXHZJR-UHFFFAOYSA-N
Compound name
6-[[9-[3,5-dihydroxy-4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

1244.5826 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1245.5899 357.8
[M+Na]+ 1267.5718 357.3
[M-H]- 1243.5753 357.9
[M+NH4]+ 1262.6164 357.8
[M+K]+ 1283.5458 345.7
[M+H-H2O]+ 1227.5799 353.2
[M+HCOO]- 1289.5808 357.2
[M+CH3COO]- 1303.5965 358.1
[M+Na-2H]- 1265.5573 384.5
[M]+ 1244.5821 361.5
[M]- 1244.5831 361.5
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