PubChemLite - Chembl1179041 (C14H23N5O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H23N5O7/c1-5(21)17-10-7(19-14(15)16)3-9(13(24)25)26-12(10)11(8(23)4-20)18-6(2)22/h3,7-8,10-12,20,23H,4H2,1-2H3,(H,17,21)(H,18,22)(H,24,25)(H4,15,16,19)/t7-,8+,10+,11+,12+/m0/s1

InChIKey

PMAQVIOETHWHSV-RULNCXCMSA-N

Compound name

(2R,3R,4S)-3-acetamido-2-[(1R,2S)-1-acetamido-2,3-dihydroxypropyl]-4-(diaminomethylideneamino)-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]+	374.16704	187.6
[M+Na]+	396.14898	187.4
[M-H]-	372.15248	187.5
[M+NH4]+	391.19358	194.1
[M+K]+	412.12292	189.8
[M+H-H2O]+	356.15702	178.9
[M+HCOO]-	418.15796	203.5
[M+CH3COO]-	432.17361	229.6
[M+Na-2H]-	394.13443	182.0
[M]+	373.15921	181.9
[M]-	373.16031	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

374.16704

187.6

[M+Na]+

396.14898

187.4

[M-H]-

372.15248

187.5

[M+NH4]+

391.19358

194.1

[M+K]+

412.12292

189.8

[M+H-H2O]+

356.15702

178.9

[M+HCOO]-

418.15796

203.5

[M+CH3COO]-

432.17361

229.6

[M+Na-2H]-

394.13443

182.0

[M]+

373.15921

181.9

[M]-

373.16031

181.9

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

Chembl1179041

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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