CID 73157064

Ginsenoside ra3

Structural Information

Molecular Formula
C59H100O27
SMILES
CC(=CCCC(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)OC9C(C(C(CO9)O)O)O)O)O)O)O)C
InChI
InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-46(75)42(71)39(68)31(82-53)23-78-51-47(76)48(40(69)30(21-62)79-51)84-50-44(73)36(65)27(64)22-77-50)25-11-16-58(7)35(25)26(63)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)83-54-49(43(72)38(67)29(20-61)81-54)85-52-45(74)41(70)37(66)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3
InChIKey
QUNSGRLNZDSQJC-UHFFFAOYSA-N
Compound name
2-[2-[[17-[2-[6-[[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methylhept-5-en-2-yl]-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-3-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

52
Patents

1240.6451 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1241.6524 340.7
[M+Na]+ 1263.6343 342.9
[M-H]- 1239.6378 339.3
[M+NH4]+ 1258.6789 341.7
[M+K]+ 1279.6083 340.2
[M+H-H2O]+ 1223.6424 341.1
[M+HCOO]- 1285.6433 341.2
[M+CH3COO]- 1299.6590 342.6
[M+Na-2H]- 1261.6198 368.7
[M]+ 1240.6446 340.1
[M]- 1240.6456 340.1
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