PubChemLite - Schembl9058007 (C16H24O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H24O9/c1-16(22)3-2-8-7(4-17)6-23-14(10(8)16)25-15-13(21)12(20)11(19)9(5-18)24-15/h4,6,8-15,18-22H,2-3,5H2,1H3/t8-,9-,10-,11-,12+,13-,14+,15+,16+/m1/s1

InChIKey

XQUFDDXBHJINGZ-PSWNKMJPSA-N

Compound name

(1S,4aS,7S,7aS)-7-hydroxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carbaldehyde

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]+	361.14931	178.5
[M+Na]+	383.13125	183.6
[M-H]-	359.13475	180.5
[M+NH4]+	378.17585	190.1
[M+K]+	399.10519	183.2
[M+H-H2O]+	343.13929	174.4
[M+HCOO]-	405.14023	185.9
[M+CH3COO]-	419.15588	205.5
[M+Na-2H]-	381.11670	178.2
[M]+	360.14148	177.6
[M]-	360.14258	177.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

361.14931

178.5

[M+Na]+

383.13125

183.6

[M-H]-

359.13475

180.5

[M+NH4]+

378.17585

190.1

[M+K]+

399.10519

183.2

[M+H-H2O]+

343.13929

174.4

[M+HCOO]-

405.14023

185.9

[M+CH3COO]-

419.15588

205.5

[M+Na-2H]-

381.11670

178.2

[M]+

360.14148

177.6

[M]-

360.14258

177.6

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

Schembl9058007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe