PubChemLite - Chembl1179072 (C20H36N4O7)

Structural Information

Molecular Formula

SMILES

CCCCCCCCO[C@@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O

InChI

InChI=1S/C20H36N4O7/c1-3-4-5-6-7-8-9-30-17(14(27)11-25)18-16(23-12(2)26)13(24-20(21)22)10-15(31-18)19(28)29/h10,13-14,16-18,25,27H,3-9,11H2,1-2H3,(H,23,26)(H,28,29)(H4,21,22,24)/t13-,14+,16+,17+,18+/m0/s1

InChIKey

GAEDSJMECGQJNI-QBBQCFRVSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-octoxypropyl]-3,4-dihydro-2H-pyran-6-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]+	445.26568	210.1
[M+Na]+	467.24762	207.9
[M-H]-	443.25112	208.7
[M+NH4]+	462.29222	214.2
[M+K]+	483.22156	208.8
[M+H-H2O]+	427.25566	200.7
[M+HCOO]-	489.25660	223.8
[M+CH3COO]-	503.27225	241.2
[M+Na-2H]-	465.23307	202.5
[M]+	444.25785	208.6
[M]-	444.25895	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.26568

210.1

[M+Na]+

467.24762

207.9

[M-H]-

443.25112

208.7

[M+NH4]+

462.29222

214.2

[M+K]+

483.22156

208.8

[M+H-H2O]+

427.25566

200.7

[M+HCOO]-

489.25660

223.8

[M+CH3COO]-

503.27225

241.2

[M+Na-2H]-

465.23307

202.5

[M]+

444.25785

208.6

[M]-

444.25895

208.6

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

Chembl1179072

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe