CID 139292113

Soyasaponin beta-a

Structural Information

Molecular Formula
C53H82O20
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9CC(=O)C(=C(O9)C)O)(C)C)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C53H82O20/c1-23-34(57)27(55)18-33(67-23)69-32-20-48(3,4)19-26-25-10-11-30-50(6)14-13-31(51(7,22-54)29(50)12-15-53(30,9)52(25,8)17-16-49(26,32)5)70-47-43(39(62)38(61)41(71-47)44(64)65)73-46-42(36(59)28(56)21-66-46)72-45-40(63)37(60)35(58)24(2)68-45/h10,24,26,28-33,35-43,45-47,54,56-63H,11-22H2,1-9H3,(H,64,65)
InChIKey
VWKBHQGCNGULAZ-UHFFFAOYSA-N
Compound name
5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-9-[(5-hydroxy-6-methyl-4-oxo-2,3-dihydropyran-2-yl)oxy]-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]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

1038.5399 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.5472 323.7
[M+Na]+ 1061.5291 325.6
[M-H]- 1037.5326 319.6
[M+NH4]+ 1056.5737 323.8
[M+K]+ 1077.5031 315.6
[M+H-H2O]+ 1021.5372 319.9
[M+HCOO]- 1083.5381 324.0
[M+CH3COO]- 1097.5538 325.9
[M+Na-2H]- 1059.5146 349.4
[M]+ 1038.5394 328.7
[M]- 1038.5404 328.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe