CID 131751249

Notoginsenoside h

Structural Information

Molecular Formula
C47H80O19
SMILES
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(C/C=C/C(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C
InChI
InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9+
InChIKey
BIRZHRCAUBJIEK-FMIVXFBMSA-N
Compound name
2-[(E)-2-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,12-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-hydroxy-6-methylhept-4-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

948.52936 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 949.536636 295.7
[M+Na]+ 971.518578 298.2
[M-H]- 947.522084 291.8
[M+NH4]+ 966.563183 296.0
[M+K]+ 987.492518 294.3
[M+H-H2O]+ 931.526620 289.6
[M+HCOO]- 993.527561 296.7
[M+CH3COO]- 1007.543211 299.3
[M+Na-2H]- 969.504026 318.8
[M]+ 948.52881142 294.1
[M]- 948.52990858 294.1
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.