PubChemLite - 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]+	349.14931	175.5
[M+Na]+	371.13125	181.1
[M+NH4]+	366.17585	180.3
[M+K]+	387.10519	181.4
[M-H]-	347.13475	175.9
[M+Na-2H]-	369.11670	172.8
[M]+	348.14148	175.9
[M]-	348.14258	175.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

349.14931

175.5

[M+Na]+

371.13125

181.1

[M+NH4]+

366.17585

180.3

[M+K]+

387.10519

181.4

[M-H]-

347.13475

175.9

[M+Na-2H]-

369.11670

172.8

[M]+

348.14148

175.9

[M]-

348.14258

175.9

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

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