CID 85194545

Notoginsenoside c

Structural Information

Molecular Formula
C54H92O25
SMILES
CC(=C)C(CCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)O)OO
InChI
InChI=1S/C54H92O25/c1-22(2)25(79-70)10-16-54(8,78-48-44(69)40(65)37(62)29(75-48)21-71-46-42(67)38(63)34(59)26(18-55)72-46)23-9-14-53(7)33(23)24(58)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(66)36(61)28(20-57)74-49)77-47-43(68)39(64)35(60)27(19-56)73-47/h23-49,55-70H,1,9-21H2,2-8H3
InChIKey
GDMBPUARLSVEAE-UHFFFAOYSA-N
Compound name
2-[[6-[2-[3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-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]-5-hydroperoxy-6-methylhept-6-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

1140.5928 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.6001 321.2
[M+Na]+ 1163.5820 319.0
[M+NH4]+ 1158.6266 320.8
[M+K]+ 1179.5560 325.5
[M-H]- 1139.5855 315.5
[M+Na-2H]- 1161.5675 339.3
[M]+ 1140.5923 319.9
[M]- 1140.5933 319.9
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