CID 131752935

Vinaginsenoside r12

Structural Information

Molecular Formula
C36H64O11
SMILES
CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(CCC(C(C)(C)O)O)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C
InChI
InChI=1S/C36H64O11/c1-31(2)23(39)10-12-33(5)22-15-19(38)25-18(36(8,45)14-11-24(40)32(3,4)44)9-13-34(25,6)35(22,7)16-20(29(31)33)46-30-28(43)27(42)26(41)21(17-37)47-30/h18-30,37-45H,9-17H2,1-8H3
InChIKey
NUGXFAXZOUMRFJ-UHFFFAOYSA-N
Compound name
2-[[3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-(2,5,6-trihydroxy-6-methylheptan-2-yl)-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
1
Annotation Hits

0
References

0
Patents

672.4449 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.45218 242.0
[M+Na]+ 695.43412 240.3
[M+NH4]+ 690.47872 240.5
[M+K]+ 711.40806 244.8
[M-H]- 671.43762 233.7
[M+Na-2H]- 693.41957 251.5
[M]+ 672.44435 238.6
[M]- 672.44545 238.6
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.