PubChemLite - Ns00117256 (C15H17Cl2N3O9)

Structural Information

Molecular Formula

SMILES

C1=C(C(=C(C(=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)Cl)CC(=O)N=C(N)N)Cl)O

InChI

InChI=1S/C15H17Cl2N3O9/c16-7-3(1-6(22)20-15(18)19)8(17)5(2-4(7)21)28-14-11(25)9(23)10(24)12(29-14)13(26)27/h2,9-12,14,21,23-25H,1H2,(H,26,27)(H4,18,19,20,22)/t9-,10-,11+,12-,14?/m0/s1

InChIKey

AUDUMKPECIWTMB-ZAOAHOKWSA-N

Compound name

(2S,3S,4S,5R)-6-[2,4-dichloro-3-[2-(diaminomethylideneamino)-2-oxoethyl]-5-hydroxyphenoxy]-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]+	454.04146	194.4
[M+Na]+	476.02340	200.0
[M-H]-	452.02690	196.3
[M+NH4]+	471.06800	199.9
[M+K]+	491.99734	198.5
[M+H-H2O]+	436.03144	189.9
[M+HCOO]-	498.03238	199.4
[M+CH3COO]-	512.04803	232.2
[M+Na-2H]-	474.00885	188.8
[M]+	453.03363	195.3
[M]-	453.03473	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.04146

194.4

[M+Na]+

476.02340

200.0

[M-H]-

452.02690

196.3

[M+NH4]+

471.06800

199.9

[M+K]+

491.99734

198.5

[M+H-H2O]+

436.03144

189.9

[M+HCOO]-

498.03238

199.4

[M+CH3COO]-

512.04803

232.2

[M+Na-2H]-

474.00885

188.8

[M]+

453.03363

195.3

[M]-

453.03473

195.3

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

Ns00117256

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe