Ns00117707 (C24H23ClN2O9S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)C1=CC=C(C=C1)C2=C(N=CC(=C2)Cl)C3=CN=C(C=C3)COC4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C24H23ClN2O9S/c1-37(33,34)16-6-3-12(4-7-16)17-8-14(25)10-27-18(17)13-2-5-15(26-9-13)11-35-24-21(30)19(28)20(29)22(36-24)23(31)32/h2-10,19-22,24,28-30H,11H2,1H3,(H,31,32)/t19-,20-,21+,22-,24?/m0/s1

InChIKey

UJWKCNOGFMSHNK-VDPKEQMDSA-N

Compound name

(2S,3S,4S,5R)-6-[[5-[5-chloro-3-(4-methylsulfonylphenyl)-2-pyridinyl]-2-pyridinyl]methoxy]-3,4,5-trihydroxyoxane-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]+	551.088576	219.2
[M+Na]+	573.070518	224.7
[M-H]-	549.074024	225.4
[M+NH4]+	568.115123	217.9
[M+K]+	589.044458	221.3
[M+H-H2O]+	533.078560	209.8
[M+HCOO]-	595.079501	219.3
[M+CH3COO]-	609.095151	239.2
[M+Na-2H]-	571.055966	217.9
[M]+	550.08075142	224.0
[M]-	550.08184858	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.088576

219.2

[M+Na]+

573.070518

224.7

[M-H]-

549.074024

225.4

[M+NH4]+

568.115123

217.9

[M+K]+

589.044458

221.3

[M+H-H2O]+

533.078560

209.8

[M+HCOO]-

595.079501

219.3

[M+CH3COO]-

609.095151

239.2

[M+Na-2H]-

571.055966

217.9

[M]+

550.08075142

224.0

[M]-

550.08184858

224.0

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

Ns00117707

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe