Carthamoside a1 (C19H26O6)

Structural Information

Molecular Formula

SMILES

C/C=C\C#CC#CCCCO[C@H]1[C@@H]([C@H]([C@H]2[C@H](O1)COC(O2)(C)C)O)O

InChI

InChI=1S/C19H26O6/c1-4-5-6-7-8-9-10-11-12-22-18-16(21)15(20)17-14(24-18)13-23-19(2,3)25-17/h4-5,14-18,20-21H,10-13H2,1-3H3/b5-4-/t14-,15-,16-,17-,18-/m1/s1

InChIKey

DWCYZAGYVGTNEU-PYUPSREBSA-N

Compound name

(4aR,6R,7R,8R,8aS)-6-[(Z)-dec-8-en-4,6-diynoxy]-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-7,8-diol

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]+	351.180216	170.7
[M+Na]+	373.162158	180.5
[M-H]-	349.165664	172.3
[M+NH4]+	368.206763	178.6
[M+K]+	389.136098	174.9
[M+H-H2O]+	333.170200	157.4
[M+HCOO]-	395.171141	172.4
[M+CH3COO]-	409.186791	224.7
[M+Na-2H]-	371.147606	171.6
[M]+	350.17239142	164.1
[M]-	350.17348858	164.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

351.180216

170.7

[M+Na]+

373.162158

180.5

[M-H]-

349.165664

172.3

[M+NH4]+

368.206763

178.6

[M+K]+

389.136098

174.9

[M+H-H2O]+

333.170200

157.4

[M+HCOO]-

395.171141

172.4

[M+CH3COO]-

409.186791

224.7

[M+Na-2H]-

371.147606

171.6

[M]+

350.17239142

164.1

[M]-

350.17348858

164.1

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

Carthamoside a1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe