CID 12855920

Ginsenoside rh1

Structural Information

Molecular Formula
C36H62O9
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O)C
InChI
InChI=1S/C36H62O9/c1-19(2)10-9-13-36(8,43)20-11-15-34(6)26(20)21(38)16-24-33(5)14-12-25(39)32(3,4)30(33)22(17-35(24,34)7)44-31-29(42)28(41)27(40)23(18-37)45-31/h10,20-31,37-43H,9,11-18H2,1-8H3/t20-,21+,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,33+,34+,35+,36-/m0/s1
InChIKey
RAQNTCRNSXYLAH-RFCGZQMISA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-17-[(2S)-2-hydroxy-6-methylhept-5-en-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]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

85
References

1348
Patents

638.4394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.44668 253.0
[M+Na]+ 661.42862 252.8
[M-H]- 637.43212 249.4
[M+NH4]+ 656.47322 261.2
[M+K]+ 677.40256 250.9
[M+H-H2O]+ 621.43666 251.4
[M+HCOO]- 683.43760 240.0
[M+CH3COO]- 697.45325 263.7
[M+Na-2H]- 659.41407 264.7
[M]+ 638.43885 248.2
[M]- 638.43995 248.2
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