CID 131751558

Vinaginsenoside r16

Structural Information

Molecular Formula
C47H80O17
SMILES
CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(CO6)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C
InChI
InChI=1S/C47H80O17/c1-22(2)10-9-14-47(8,64-41-38(58)35(55)33(53)26(19-48)60-41)23-11-16-46(7)31(23)24(50)18-29-44(5)15-13-30(43(3,4)28(44)12-17-45(29,46)6)62-42-39(36(56)34(54)27(20-49)61-42)63-40-37(57)32(52)25(51)21-59-40/h10,23-42,48-58H,9,11-21H2,1-8H3
InChIKey
GOHCSRAOXZPHFO-UHFFFAOYSA-N
Compound name
2-[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-12-hydroxy-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-methylhept-5-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

916.53955 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.54683 288.2
[M+Na]+ 939.52877 285.5
[M+NH4]+ 934.57337 286.8
[M+K]+ 955.50271 292.6
[M-H]- 915.53227 280.7
[M+Na-2H]- 937.51422 302.6
[M]+ 916.53900 285.5
[M]- 916.54010 285.5
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