PubChemLite - Lithospermoside (C14H19NO8)

Structural Information

Molecular Formula

SMILES

C1=C/C(=C/C#N)/[C@@H]([C@H]([C@@H]1O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O

InChI

InChI=1S/C14H19NO8/c15-4-3-6-1-2-7(17)9(18)13(6)23-14-12(21)11(20)10(19)8(5-16)22-14/h1-3,7-14,16-21H,5H2/b6-3-/t7-,8-,9+,10-,11+,12-,13+,14+/m1/s1

InChIKey

WIIDBJNWXCWLKF-VVAXPEBGSA-N

Compound name

(2Z)-2-[(4R,5S,6S)-4,5-dihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohex-2-en-1-ylidene]acetonitrile

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]+	330.11833	171.4
[M+Na]+	352.10027	178.5
[M-H]-	328.10377	170.8
[M+NH4]+	347.14487	179.5
[M+K]+	368.07421	175.7
[M+H-H2O]+	312.10831	159.6
[M+HCOO]-	374.10925	178.2
[M+CH3COO]-	388.12490	208.2
[M+Na-2H]-	350.08572	169.2
[M]+	329.11050	162.5
[M]-	329.11160	162.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

330.11833

171.4

[M+Na]+

352.10027

178.5

[M-H]-

328.10377

170.8

[M+NH4]+

347.14487

179.5

[M+K]+

368.07421

175.7

[M+H-H2O]+

312.10831

159.6

[M+HCOO]-

374.10925

178.2

[M+CH3COO]-

388.12490

208.2

[M+Na-2H]-

350.08572

169.2

[M]+

329.11050

162.5

[M]-

329.11160

162.5

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

Lithospermoside

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe