CID 13059252

Gynosaponin s

Structural Information

Molecular Formula
C48H82O18
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
InChI
InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3
InChIKey
ZRBFCAALKKNCJG-UHFFFAOYSA-N
Compound name
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[2-[12-hydroxy-4,4,8,10,14-pentamethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

1264
Patents

946.5501 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 947.55738 297.5
[M+Na]+ 969.53932 299.5
[M-H]- 945.54282 293.8
[M+NH4]+ 964.58392 297.8
[M+K]+ 985.51326 295.7
[M+H-H2O]+ 929.54736 291.0
[M+HCOO]- 991.54830 298.5
[M+CH3COO]- 1005.5640 301.1
[M+Na-2H]- 967.52477 321.5
[M]+ 946.54955 298.2
[M]- 946.55065 298.2
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