PubChemLite - 18425-76-8 (C15H21NO9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CC/C(=N\S[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/OS(=O)(=O)O

InChI

InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-16-11(25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)/b16-11+/t10-,12-,13+,14-,15+/m1/s1

InChIKey

HSFYJQPAPJJFBZ-MFIRQCQASA-N

Compound name

sulfo (1E)-3-phenyl-N-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanimidate

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]+	424.07305	187.8
[M+Na]+	446.05499	189.5
[M-H]-	422.05849	187.7
[M+NH4]+	441.09959	193.1
[M+K]+	462.02893	186.1
[M+H-H2O]+	406.06303	180.7
[M+HCOO]-	468.06397	190.8
[M+CH3COO]-	482.07962	213.4
[M+Na-2H]-	444.04044	188.7
[M]+	423.06522	189.4
[M]-	423.06632	189.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.07305

187.8

[M+Na]+

446.05499

189.5

[M-H]-

422.05849

187.7

[M+NH4]+

441.09959

193.1

[M+K]+

462.02893

186.1

[M+H-H2O]+

406.06303

180.7

[M+HCOO]-

468.06397

190.8

[M+CH3COO]-

482.07962

213.4

[M+Na-2H]-

444.04044

188.7

[M]+

423.06522

189.4

[M]-

423.06632

189.4

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

18425-76-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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