Majucin (C15H20O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H]([C@]2([C@@]13C[C@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O)O

InChI

InChI=1S/C15H20O8/c1-6-3-7(16)15(21)12(2)5-22-11(19)14(12,20)8-4-13(6,15)9(17)10(18)23-8/h6-9,16-17,20-21H,3-5H2,1-2H3/t6-,7-,8-,9+,12-,13+,14-,15+/m1/s1

InChIKey

VXDVFPLMCHUTNP-KXGILDKWSA-N

Compound name

(1S,2R,4R,5R,6S,10R,11R,14R)-4,5,10,14-tetrahydroxy-2,6-dimethyl-8,12-dioxatetracyclo[9.3.1.01,5.06,10]pentadecane-9,13-dione

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]+	329.123076	165.5
[M+Na]+	351.105018	175.0
[M-H]-	327.108524	167.2
[M+NH4]+	346.149623	189.0
[M+K]+	367.078958	173.0
[M+H-H2O]+	311.113060	165.4
[M+HCOO]-	373.114001	171.8
[M+CH3COO]-	387.129651	200.9
[M+Na-2H]-	349.090466	171.8
[M]+	328.11525142	166.8
[M]-	328.11634858	166.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.123076

165.5

[M+Na]+

351.105018

175.0

[M-H]-

327.108524

167.2

[M+NH4]+

346.149623

189.0

[M+K]+

367.078958

173.0

[M+H-H2O]+

311.113060

165.4

[M+HCOO]-

373.114001

171.8

[M+CH3COO]-

387.129651

200.9

[M+Na-2H]-

349.090466

171.8

[M]+

328.11525142

166.8

[M]-

328.11634858

166.8

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

Majucin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe