CID 74933433

Vinaginsenoside r1

Structural Information

Molecular Formula
C44H74O15
SMILES
CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CC4(C(CC(C5C4(CCC5C6(CCC(O6)C(C)(C)O)C)C)O)C7(C3C(C(CC7)O)(C)C)C)C)COC(=O)C)O)O)O)O)O
InChI
InChI=1S/C44H74O15/c1-20-30(48)32(50)34(52)37(55-20)58-35-33(51)31(49)25(19-54-21(2)45)57-38(35)56-24-18-43(9)26(41(7)14-12-27(47)39(3,4)36(24)41)17-23(46)29-22(11-15-42(29,43)8)44(10)16-13-28(59-44)40(5,6)53/h20,22-38,46-53H,11-19H2,1-10H3
InChIKey
VTZDPCBUMTUOMY-UHFFFAOYSA-N
Compound name
[6-[[3,12-dihydroxy-17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-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]-3,4-dihydroxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

842.50275 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.51003 283.3
[M+Na]+ 865.49197 286.1
[M-H]- 841.49547 281.6
[M+NH4]+ 860.53657 284.3
[M+K]+ 881.46591 283.4
[M+H-H2O]+ 825.50001 275.7
[M+HCOO]- 887.50095 285.3
[M+CH3COO]- 901.51660 288.2
[M+Na-2H]- 863.47742 302.8
[M]+ 842.50220 285.1
[M]- 842.50330 285.1
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.