CID 131752824

(+)-notoginsenoside r4

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)COC9C(C(C(CO9)O)O)O)O)O)O)O)O)O)C
InChI
InChI=1S/C59H100O27/c1-24(2)10-9-14-59(8,86-53-48(76)43(71)40(68)31(83-53)23-79-51-46(74)42(70)39(67)30(82-51)22-78-50-45(73)36(64)27(63)21-77-50)25-11-16-58(7)35(25)26(62)18-33-56(5)15-13-34(55(3,4)32(56)12-17-57(33,58)6)84-54-49(44(72)38(66)29(20-61)81-54)85-52-47(75)41(69)37(65)28(19-60)80-52/h10,25-54,60-76H,9,11-23H2,1-8H3
InChIKey
IWDYQBDCEDNTDP-UHFFFAOYSA-N
Compound name
2-[4,5-dihydroxy-6-(hydroxymethyl)-2-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1240.6451 Da
Monoisotopic Mass

-1.8
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

No patent data available for this compound.