PubChemLite - Morroniside (C17H26O11)

Structural Information

Molecular Formula

SMILES

C[C@H]1C2[C@@H](OC=C(C2CC(O1)O)C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C17H26O11/c1-6-11-7(3-10(19)26-6)8(15(23)24-2)5-25-16(11)28-17-14(22)13(21)12(20)9(4-18)27-17/h5-7,9-14,16-22H,3-4H2,1-2H3/t6-,7?,9+,10?,11?,12+,13-,14+,16-,17-/m0/s1

InChIKey

YTZSBJLNMIQROD-DLLKOCMPSA-N

Compound name

methyl (1S,8S)-3-hydroxy-1-methyl-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,4a,8,8a-hexahydropyrano[3,4-c]pyran-5-carboxylate

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]+	407.15480	191.4
[M+Na]+	429.13674	194.5
[M-H]-	405.14024	193.7
[M+NH4]+	424.18134	195.8
[M+K]+	445.11068	197.3
[M+H-H2O]+	389.14478	184.4
[M+HCOO]-	451.14572	194.8
[M+CH3COO]-	465.16137	218.0
[M+Na-2H]-	427.12219	189.6
[M]+	406.14697	191.8
[M]-	406.14807	191.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

407.15480

191.4

[M+Na]+

429.13674

194.5

[M-H]-

405.14024

193.7

[M+NH4]+

424.18134

195.8

[M+K]+

445.11068

197.3

[M+H-H2O]+

389.14478

184.4

[M+HCOO]-

451.14572

194.8

[M+CH3COO]-

465.16137

218.0

[M+Na-2H]-

427.12219

189.6

[M]+

406.14697

191.8

[M]-

406.14807

191.8

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

Morroniside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe