Ajugol (C15H24O9)

Structural Information

Molecular Formula

SMILES

C[C@@]1(C[C@H]([C@H]2[C@@H]1[C@@H](OC=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O

InChI

InChI=1S/C15H24O9/c1-15(21)4-7(17)6-2-3-22-13(9(6)15)24-14-12(20)11(19)10(18)8(5-16)23-14/h2-3,6-14,16-21H,4-5H2,1H3/t6-,7+,8+,9+,10+,11-,12+,13-,14-,15-/m0/s1

InChIKey

VELYAQRXBJLJAK-XKKWFBPMSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[[(1S,4aR,5R,7S,7aS)-5,7-dihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

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]+	349.149306	176.1
[M+Na]+	371.131248	180.9
[M-H]-	347.134754	176.9
[M+NH4]+	366.175853	187.5
[M+K]+	387.105188	180.6
[M+H-H2O]+	331.139290	172.2
[M+HCOO]-	393.140231	182.2
[M+CH3COO]-	407.155881	201.3
[M+Na-2H]-	369.116696	175.8
[M]+	348.14148142	173.9
[M]-	348.14257858	173.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.149306

176.1

[M+Na]+

371.131248

180.9

[M-H]-

347.134754

176.9

[M+NH4]+

366.175853

187.5

[M+K]+

387.105188

180.6

[M+H-H2O]+

331.139290

172.2

[M+HCOO]-

393.140231

182.2

[M+CH3COO]-

407.155881

201.3

[M+Na-2H]-

369.116696

175.8

[M]+

348.14148142

173.9

[M]-

348.14257858

173.9

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

Ajugol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe