PubChemLite - Bi-44847 (C21H29FN2O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=NN1C(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=C(C=C(C=C3)OC)F

InChI

InChI=1S/C21H29FN2O7/c1-10(2)24-11(3)14(7-12-5-6-13(29-4)8-15(12)22)20(23-24)31-21-19(28)18(27)17(26)16(9-25)30-21/h5-6,8,10,16-19,21,25-28H,7,9H2,1-4H3/t16-,17-,18+,19-,21+/m1/s1

InChIKey

AOBLNYCSGWSIPG-YRIDSSQKSA-N

Compound name

(2S,3R,4S,5S,6R)-2-[4-[(2-fluoro-4-methoxyphenyl)methyl]-5-methyl-1-propan-2-ylpyrazol-3-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]+	441.20318	205.0
[M+Na]+	463.18512	211.3
[M-H]-	439.18862	207.3
[M+NH4]+	458.22972	210.0
[M+K]+	479.15906	208.7
[M+H-H2O]+	423.19316	195.7
[M+HCOO]-	485.19410	214.1
[M+CH3COO]-	499.20975	226.6
[M+Na-2H]-	461.17057	197.8
[M]+	440.19535	206.9
[M]-	440.19645	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.20318

205.0

[M+Na]+

463.18512

211.3

[M-H]-

439.18862

207.3

[M+NH4]+

458.22972

210.0

[M+K]+

479.15906

208.7

[M+H-H2O]+

423.19316

195.7

[M+HCOO]-

485.19410

214.1

[M+CH3COO]-

499.20975

226.6

[M+Na-2H]-

461.17057

197.8

[M]+

440.19535

206.9

[M]-

440.19645

206.9

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

Bi-44847

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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