PubChemLite - Notoginsenoside h (C47H80O19)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(C/C=C/C(C)(C)O)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(CO7)O)O)O)C)O)C

InChI

InChI=1S/C47H80O19/c1-42(2,60)12-9-13-47(8,66-40-36(59)33(56)31(54)25(18-48)63-40)21-10-15-45(6)29(21)22(50)16-27-44(5)14-11-28(52)43(3,4)38(44)24(17-46(27,45)7)62-41-37(34(57)32(55)26(19-49)64-41)65-39-35(58)30(53)23(51)20-61-39/h9,12,21-41,48-60H,10-11,13-20H2,1-8H3/b12-9+

InChIKey

BIRZHRCAUBJIEK-FMIVXFBMSA-N

Compound name

2-[(E)-2-[6-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-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-hydroxy-6-methylhept-4-en-2-yl]oxy-6-(hydroxymethyl)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]+	949.53664	295.7
[M+Na]+	971.51858	298.2
[M-H]-	947.52208	291.8
[M+NH4]+	966.56318	296.0
[M+K]+	987.49252	294.3
[M+H-H2O]+	931.52662	289.6
[M+HCOO]-	993.52756	296.7
[M+CH3COO]-	1007.5432	299.3
[M+Na-2H]-	969.50403	318.8
[M]+	948.52881	294.1
[M]-	948.52991	294.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

949.53664

295.7

[M+Na]+

971.51858

298.2

[M-H]-

947.52208

291.8

[M+NH4]+

966.56318

296.0

[M+K]+

987.49252

294.3

[M+H-H2O]+

931.52662

289.6

[M+HCOO]-

993.52756

296.7

[M+CH3COO]-

1007.5432

299.3

[M+Na-2H]-

969.50403

318.8

[M]+

948.52881

294.1

[M]-

948.52991

294.1

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

Notoginsenoside h

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe