CID 85092198

Kudzusaponin sa3

Structural Information

Molecular Formula
C53H86O23
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(CO9)O)O)O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
InChI
InChI=1S/C53H86O23/c1-21-29(57)32(60)37(65)45(70-21)74-39-33(61)31(59)25(18-54)71-46(39)75-40-35(63)34(62)38(43(67)68)73-47(40)72-28-12-13-50(5)26(51(28,6)20-55)11-14-53(8)27(50)10-9-22-23-17-48(2,3)41(66)42(49(23,4)15-16-52(22,53)7)76-44-36(64)30(58)24(56)19-69-44/h9,21,23-42,44-47,54-66H,10-20H2,1-8H3,(H,67,68)
InChIKey
CYENWVJHJXHASB-UHFFFAOYSA-N
Compound name
5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[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]oxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1090.556 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1091.5633 329.6
[M+Na]+ 1113.5452 331.6
[M-H]- 1089.5487 325.4
[M+NH4]+ 1108.5898 329.7
[M+K]+ 1129.5192 322.9
[M+H-H2O]+ 1073.5533 327.4
[M+HCOO]- 1135.5542 329.7
[M+CH3COO]- 1149.5699 331.4
[M+Na-2H]- 1111.5307 356.0
[M]+ 1090.5555 331.4
[M]- 1090.5565 331.4
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