PubChemLite - 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]+	329.12308	165.5
[M+Na]+	351.10502	175.0
[M-H]-	327.10852	167.2
[M+NH4]+	346.14962	189.0
[M+K]+	367.07896	173.0
[M+H-H2O]+	311.11306	165.4
[M+HCOO]-	373.11400	171.8
[M+CH3COO]-	387.12965	200.9
[M+Na-2H]-	349.09047	171.8
[M]+	328.11525	166.8
[M]-	328.11635	166.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

329.12308

165.5

[M+Na]+

351.10502

175.0

[M-H]-

327.10852

167.2

[M+NH4]+

346.14962

189.0

[M+K]+

367.07896

173.0

[M+H-H2O]+

311.11306

165.4

[M+HCOO]-

373.11400

171.8

[M+CH3COO]-

387.12965

200.9

[M+Na-2H]-

349.09047

171.8

[M]+

328.11525

166.8

[M]-

328.11635

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