CID 85105824

Vinaginsenoside r11

Structural Information

Molecular Formula
C41H70O14
SMILES
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C5(CCC(C(O5)(C)C)O)C)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C
InChI
InChI=1S/C41H70O14/c1-36(2)25(45)10-12-38(5)24-15-20(43)27-19(41(8)14-11-26(46)37(3,4)55-41)9-13-39(27,6)40(24,7)16-22(33(36)38)52-35-32(30(49)29(48)23(17-42)53-35)54-34-31(50)28(47)21(44)18-51-34/h19-35,42-50H,9-18H2,1-8H3
InChIKey
WCBZNUPCGKYBTN-UHFFFAOYSA-N
Compound name
2-[2-[[3,12-dihydroxy-17-(5-hydroxy-2,6,6-trimethyloxan-2-yl)-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.47656 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.48384 273.9
[M+Na]+ 809.46578 276.5
[M-H]- 785.46928 269.3
[M+NH4]+ 804.51038 274.2
[M+K]+ 825.43972 271.0
[M+H-H2O]+ 769.47382 267.1
[M+HCOO]- 831.47476 275.4
[M+CH3COO]- 845.49041 278.5
[M+Na-2H]- 807.45123 296.1
[M]+ 786.47601 274.7
[M]- 786.47711 274.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.