CID 85221187

Kudzusaponin sa4

Structural Information

Molecular Formula
C47H74O20
SMILES
CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)O)O)C)C)C)(C)CO)OC7C(C(C(C(O7)C(=O)O)O)O)OC8C(C(C(C(O8)C(=O)O)O)O)O)C)C
InChI
InChI=1S/C47H74O20/c1-42(2)16-20-19-8-9-23-44(4)12-11-24(63-41-34(29(54)28(53)33(65-41)38(60)61)66-40-31(56)26(51)27(52)32(64-40)37(58)59)45(5,18-48)22(44)10-13-47(23,7)46(19,6)15-14-43(20,3)36(35(42)57)67-39-30(55)25(50)21(49)17-62-39/h8,20-36,39-41,48-57H,9-18H2,1-7H3,(H,58,59)(H,60,61)
InChIKey
RPEKPENNMFTVPA-UHFFFAOYSA-N
Compound name
6-[6-carboxy-4,5-dihydroxy-2-[[10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-(3,4,5-trihydroxyoxan-2-yl)oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

958.47736 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.48464 308.3
[M+Na]+ 981.46658 309.6
[M-H]- 957.47008 304.2
[M+NH4]+ 976.51118 308.1
[M+K]+ 997.44052 300.4
[M+H-H2O]+ 941.47462 302.4
[M+HCOO]- 1003.4756 308.6
[M+CH3COO]- 1017.4912 310.9
[M+Na-2H]- 979.45203 333.2
[M]+ 958.47681 310.9
[M]- 958.47791 310.9
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