Ns00117705 (C16H24O9)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@]12C[C@@H]1[C@](C(=O)[C@H]2OC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)(C)O

InChI

InChI=1S/C16H24O9/c1-5(2)16-4-6(16)15(3,23)11(20)12(16)25-14-9(19)7(17)8(18)10(24-14)13(21)22/h5-10,12,14,17-19,23H,4H2,1-3H3,(H,21,22)/t6-,7+,8+,9-,10+,12-,14?,15+,16+/m1/s1

InChIKey

UILIWLYYTHIBJT-BSVWXJLRSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[[(1S,2S,4S,5S)-4-hydroxy-4-methyl-3-oxo-1-propan-2-yl-2-bicyclo[3.1.0]hexanyl]oxy]oxane-2-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	170.8
[M+Na]+	383.131248	178.8
[M-H]-	359.134754	173.4
[M+NH4]+	378.175853	181.3
[M+K]+	399.105188	177.1
[M+H-H2O]+	343.139290	170.5
[M+HCOO]-	405.140231	177.9
[M+CH3COO]-	419.155881	209.8
[M+Na-2H]-	381.116696	170.2
[M]+	360.14148142	175.4
[M]-	360.14257858	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.149306

170.8

[M+Na]+

383.131248

178.8

[M-H]-

359.134754

173.4

[M+NH4]+

378.175853

181.3

[M+K]+

399.105188

177.1

[M+H-H2O]+

343.139290

170.5

[M+HCOO]-

405.140231

177.9

[M+CH3COO]-

419.155881

209.8

[M+Na-2H]-

381.116696

170.2

[M]+

360.14148142

175.4

[M]-

360.14257858

175.4

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

Ns00117705

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe