PubChemLite - Chembl57832 (C12H18F2N4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C12H18F2N4O6/c1-4(20)17-8-5(18-11(15)16)2-6(10(22)23)24-9(8)12(13,14)7(21)3-19/h2,5,7-9,19,21H,3H2,1H3,(H,17,20)(H,22,23)(H4,15,16,18)/t5-,7+,8+,9+/m0/s1

InChIKey

UBRVNFMQASHQTM-KDBVAPGDSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R)-1,1-difluoro-2,3-dihydroxypropyl]-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]+	353.12673	176.3
[M+Na]+	375.10867	178.5
[M-H]-	351.11217	173.8
[M+NH4]+	370.15327	184.2
[M+K]+	391.08261	179.2
[M+H-H2O]+	335.11671	167.3
[M+HCOO]-	397.11765	189.8
[M+CH3COO]-	411.13330	220.1
[M+Na-2H]-	373.09412	173.6
[M]+	352.11890	168.3
[M]-	352.12000	168.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.12673

176.3

[M+Na]+

375.10867

178.5

[M-H]-

351.11217

173.8

[M+NH4]+

370.15327

184.2

[M+K]+

391.08261

179.2

[M+H-H2O]+

335.11671

167.3

[M+HCOO]-

397.11765

189.8

[M+CH3COO]-

411.13330

220.1

[M+Na-2H]-

373.09412

173.6

[M]+

352.11890

168.3

[M]-

352.12000

168.3

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

Chembl57832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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