7-deoxyloganic acid (C16H24O9)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

InChI

InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7+,9+,10+,11+,12-,13+,15-,16-/m0/s1

InChIKey

DSXFHNSGLYXPNG-YDYVGBNJSA-N

Compound name

(1S,4aS,7S,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid

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]+	361.149306	179.4
[M+Na]+	383.131248	183.1
[M-H]-	359.134754	181.2
[M+NH4]+	378.175853	188.8
[M+K]+	399.105188	183.1
[M+H-H2O]+	343.139290	174.6
[M+HCOO]-	405.140231	185.9
[M+CH3COO]-	419.155881	207.0
[M+Na-2H]-	381.116696	176.3
[M]+	360.14148142	177.4
[M]-	360.14257858	177.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.149306

179.4

[M+Na]+

383.131248

183.1

[M-H]-

359.134754

181.2

[M+NH4]+

378.175853

188.8

[M+K]+

399.105188

183.1

[M+H-H2O]+

343.139290

174.6

[M+HCOO]-

405.140231

185.9

[M+CH3COO]-

419.155881

207.0

[M+Na-2H]-

381.116696

176.3

[M]+

360.14148142

177.4

[M]-

360.14257858

177.4

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

7-deoxyloganic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe