CID 85203881

(+)-basellasaponin d

Structural Information

Molecular Formula
C47H68O22
SMILES
CC1(C2CCC3(C(C2(CCC1OC4C(C5C(C(O4)C(=O)O)OC(C(O5)OCC(=O)O)(C(=O)O)O)O)C)CC=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C)C)C
InChI
InChI=1S/C47H68O22/c1-41(2)23-9-12-45(6)24(43(23,4)11-10-25(41)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)8-7-20-21-17-42(3,37(57)58)13-15-46(21,16-14-44(20,45)5)39(61)68-35-29(53)28(52)27(51)22(18-48)64-35/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
XRPQKQDVGUZFQR-UHFFFAOYSA-N
Compound name
7-[[11-carboxy-4,4,6a,6b,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

1
Patents

984.4202 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 985.42748 299.3
[M+Na]+ 1007.4094 295.9
[M+NH4]+ 1002.4540 298.5
[M+K]+ 1023.3834 304.4
[M-H]- 983.41292 293.3
[M+Na-2H]- 1005.3949 318.8
[M]+ 984.41965 297.4
[M]- 984.42075 297.4
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

patents stripe