PubChemLite - Chembl1185748 (C15H26N4O5)

Structural Information

Molecular Formula

SMILES

CCCO[C@H](CC)[C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C

InChI

InChI=1S/C15H26N4O5/c1-4-6-23-10(5-2)13-12(18-8(3)20)9(19-15(16)17)7-11(24-13)14(21)22/h7,9-10,12-13H,4-6H2,1-3H3,(H,18,20)(H,21,22)(H4,16,17,19)/t9-,10+,12+,13-/m0/s1

InChIKey

CQFPIXJWJCYUMI-YGNMPJRFSA-N

Compound name

(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-1-propoxypropyl]-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]+	343.19758	184.7
[M+Na]+	365.17952	186.4
[M-H]-	341.18302	187.1
[M+NH4]+	360.22412	194.8
[M+K]+	381.15346	187.3
[M+H-H2O]+	325.18756	176.2
[M+HCOO]-	387.18850	203.7
[M+CH3COO]-	401.20415	224.7
[M+Na-2H]-	363.16497	181.1
[M]+	342.18975	182.9
[M]-	342.19085	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

343.19758

184.7

[M+Na]+

365.17952

186.4

[M-H]-

341.18302

187.1

[M+NH4]+

360.22412

194.8

[M+K]+

381.15346

187.3

[M+H-H2O]+

325.18756

176.2

[M+HCOO]-

387.18850

203.7

[M+CH3COO]-

401.20415

224.7

[M+Na-2H]-

363.16497

181.1

[M]+

342.18975

182.9

[M]-

342.19085

182.9

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

Chembl1185748

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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