CID 85221223

(+)-basellasaponin c

Structural Information

Molecular Formula
C47H68O22
SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)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/C47H68O22/c1-41(2)13-15-46(39(61)68-35-29(53)28(52)27(51)22(18-48)64-35)16-14-43(4)20(21(46)17-41)7-8-23-42(3)11-10-25(45(6,37(57)58)24(42)9-12-44(23,43)5)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)
InChIKey
CSVNFXHGUWHHIF-UHFFFAOYSA-N
Compound name
7-[[4-carboxy-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]-2-(carboxymethoxy)-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

0
Patents

984.4202 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.42748 314.2
[M+Na]+ 1007.4094 312.1
[M-H]- 983.41292 312.0
[M+NH4]+ 1002.4540 313.5
[M+K]+ 1023.3834 303.3
[M+H-H2O]+ 967.41746 308.7
[M+HCOO]- 1029.4184 313.9
[M+CH3COO]- 1043.4341 316.0
[M+Na-2H]- 1005.3949 337.6
[M]+ 984.41965 318.4
[M]- 984.42075 318.4
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

No patent data available for this compound.