CID 85166230

(+)-basellasaponin b

Structural Information

Molecular Formula
C47H68O21
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C=O)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
InChI
InChI=1S/C47H68O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,20,22-26,28-34,36-37,40,48,52-55,61H,8-19H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)
InChIKey
BZWGXDPFKVWKCE-UHFFFAOYSA-N
Compound name
2-(carboxymethoxy)-7-[[4-formyl-4,6a,6b,11,11,14b-hexamethyl-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]-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

968.4253 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 969.43258 310.8
[M+Na]+ 991.41452 309.1
[M-H]- 967.41802 307.9
[M+NH4]+ 986.45912 310.1
[M+K]+ 1007.3885 300.0
[M+H-H2O]+ 951.42256 305.6
[M+HCOO]- 1013.4235 310.6
[M+CH3COO]- 1027.4392 312.7
[M+Na-2H]- 989.39997 333.9
[M]+ 968.42475 314.6
[M]- 968.42585 314.6
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