PubChemLite - Notoginsenoside r9 (C36H62O10)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2(C1C(CC3(C2CC(C4C3(CCC4C(C)(/C=C/CC(C)(C)O)O)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C

InChI

InChI=1S/C36H62O10/c1-31(2,43)12-9-13-36(8,44)19-10-15-34(6)25(19)20(38)16-23-33(5)14-11-24(39)32(3,4)29(33)21(17-35(23,34)7)45-30-28(42)27(41)26(40)22(18-37)46-30/h9,13,19-30,37-44H,10-12,14-18H2,1-8H3/b13-9+

InChIKey

GWXVKQQKVGTQHX-UKTHLTGXSA-N

Compound name

2-[[17-[(E)-2,6-dihydroxy-6-methylhept-3-en-2-yl]-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-6-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]+	655.44158	245.5
[M+Na]+	677.42352	250.5
[M-H]-	653.42702	241.4
[M+NH4]+	672.46812	246.2
[M+K]+	693.39746	243.3
[M+H-H2O]+	637.43156	233.2
[M+HCOO]-	699.43250	248.1
[M+CH3COO]-	713.44815	264.3
[M+Na-2H]-	675.40897	264.3
[M]+	654.43375	246.1
[M]-	654.43485	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.44158

245.5

[M+Na]+

677.42352

250.5

[M-H]-

653.42702

241.4

[M+NH4]+

672.46812

246.2

[M+K]+

693.39746

243.3

[M+H-H2O]+

637.43156

233.2

[M+HCOO]-

699.43250

248.1

[M+CH3COO]-

713.44815

264.3

[M+Na-2H]-

675.40897

264.3

[M]+

654.43375

246.1

[M]-

654.43485

246.1

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

Notoginsenoside r9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe