CID 85212136

Notoginsenoside j

Structural Information

Molecular Formula
C42H74O16
SMILES
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)O)C)O)C
InChI
InChI=1S/C42H74O16/c1-37(2)25(46)10-12-39(5)24-15-20(45)27-19(42(8,14-11-26(47)38(3,4)54)58-36-33(53)31(51)29(49)23(18-44)57-36)9-13-40(27,6)41(24,7)16-21(34(37)39)55-35-32(52)30(50)28(48)22(17-43)56-35/h19-36,43-54H,9-18H2,1-8H3
InChIKey
YFXPRCDUBFSHJY-UHFFFAOYSA-N
Compound name
2-[[17-[5,6-dihydroxy-6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptan-2-yl]-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-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

5
Patents

834.4977 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.50498 268.8
[M+Na]+ 857.48692 266.8
[M+NH4]+ 852.53152 267.6
[M+K]+ 873.46086 272.9
[M-H]- 833.49042 261.3
[M+Na-2H]- 855.47237 281.3
[M]+ 834.49715 266.0
[M]- 834.49825 266.0
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