PubChemLite - (+)-notoginsenoside k (C48H82O18)

Structural Information

Molecular Formula

SMILES

CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CCC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)C)C)O)C)OC7C(C(C(C(O7)CO)O)O)O)C

InChI

InChI=1S/C48H82O18/c1-22(2)10-9-14-48(8,66-43-40(60)36(56)33(53)26(20-50)63-43)23-11-16-47(7)31(23)24(51)18-29-45(5)15-13-30(44(3,4)28(45)12-17-46(29,47)6)65-42-39(59)37(57)34(54)27(64-42)21-61-41-38(58)35(55)32(52)25(19-49)62-41/h10,23-43,49-60H,9,11-21H2,1-8H3

InChIKey

RRDUCLRMPBYJEE-UHFFFAOYSA-N

Compound name

2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[[12-hydroxy-4,4,8,10,14-pentamethyl-17-[6-methyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)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-2-yl]methoxy]oxane-3,4,5-triol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	947.55738	297.5
[M+Na]+	969.53932	299.5
[M-H]-	945.54282	293.8
[M+NH4]+	964.58392	297.8
[M+K]+	985.51326	295.7
[M+H-H2O]+	929.54736	291.0
[M+HCOO]-	991.54830	298.5
[M+CH3COO]-	1005.5640	301.1
[M+Na-2H]-	967.52477	321.5
[M]+	946.54955	298.2
[M]-	946.55065	298.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

947.55738

297.5

[M+Na]+

969.53932

299.5

[M-H]-

945.54282

293.8

[M+NH4]+

964.58392

297.8

[M+K]+

985.51326

295.7

[M+H-H2O]+

929.54736

291.0

[M+HCOO]-

991.54830

298.5

[M+CH3COO]-

1005.5640

301.1

[M+Na-2H]-

967.52477

321.5

[M]+

946.54955

298.2

[M]-

946.55065

298.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(+)-notoginsenoside k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe