CID 21672570

Ginsenoside c-y

Structural Information

Molecular Formula
C41H70O12
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O)O)C
InChI
InChI=1S/C41H70O12/c1-21(2)10-9-14-41(8,53-36-34(49)32(47)31(46)25(52-36)20-51-35-33(48)30(45)24(43)19-50-35)22-11-16-40(7)29(22)23(42)18-27-38(5)15-13-28(44)37(3,4)26(38)12-17-39(27,40)6/h10,22-36,42-49H,9,11-20H2,1-8H3/t22-,23+,24-,25+,26-,27+,28-,29-,30-,31+,32-,33+,34+,35-,36-,38-,39+,40+,41-/m0/s1
InChIKey
YNBYFOIDLBTOMW-QHNUHGIDSA-N
Compound name
(2S,3R,4S,5S,6R)-2-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-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-17-yl]-6-methylhept-5-en-2-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

754.48676 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.49404 267.6
[M+Na]+ 777.47598 270.6
[M-H]- 753.47948 263.5
[M+NH4]+ 772.52058 268.0
[M+K]+ 793.44992 265.2
[M+H-H2O]+ 737.48402 257.1
[M+HCOO]- 799.48496 269.4
[M+CH3COO]- 813.50061 272.7
[M+Na-2H]- 775.46143 288.7
[M]+ 754.48621 270.0
[M]- 754.48731 270.0
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