PubChemLite - Neomajucin (C15H20O7)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC[C@]2(C13C[C@@H]([C@@]4([C@]2(COC4=O)C)O)OC(=O)[C@@H]3O)O

InChI

InChI=1S/C15H20O7/c1-7-3-4-14(19)12(2)6-21-11(18)15(12,20)8-5-13(7,14)9(16)10(17)22-8/h7-9,16,19-20H,3-6H2,1-2H3/t7-,8+,9+,12+,13?,14+,15-/m1/s1

InChIKey

BKIWFOHCRIPCJO-OBTFVUSVSA-N

Compound name

(2R,5R,6S,10R,11S,14R)-5,10,14-trihydroxy-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]+	313.12818	162.9
[M+Na]+	335.11012	172.3
[M-H]-	311.11362	165.7
[M+NH4]+	330.15472	187.6
[M+K]+	351.08406	170.2
[M+H-H2O]+	295.11816	162.0
[M+HCOO]-	357.11910	170.8
[M+CH3COO]-	371.13475	174.0
[M+Na-2H]-	333.09557	169.4
[M]+	312.12035	163.8
[M]-	312.12145	163.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

313.12818

162.9

[M+Na]+

335.11012

172.3

[M-H]-

311.11362

165.7

[M+NH4]+

330.15472

187.6

[M+K]+

351.08406

170.2

[M+H-H2O]+

295.11816

162.0

[M+HCOO]-

357.11910

170.8

[M+CH3COO]-

371.13475

174.0

[M+Na-2H]-

333.09557

169.4

[M]+

312.12035

163.8

[M]-

312.12145

163.8

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

Neomajucin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe