CID 502292

Chembl1183476

Structural Information

Molecular Formula
C14H24N4O5
SMILES
CC[C@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)OCC
InChI
InChI=1S/C14H24N4O5/c1-4-9(22-5-2)12-11(17-7(3)19)8(18-14(15)16)6-10(23-12)13(20)21/h6,8-9,11-12H,4-5H2,1-3H3,(H,17,19)(H,20,21)(H4,15,16,18)/t8-,9+,11+,12-/m0/s1
InChIKey
GYVNKBMFWCHCQW-SPFNVWMYSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R)-1-ethoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.17468 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.18196 180.3
[M+Na]+ 351.16390 182.4
[M-H]- 327.16740 182.9
[M+NH4]+ 346.20850 190.9
[M+K]+ 367.13784 183.5
[M+H-H2O]+ 311.17194 172.0
[M+HCOO]- 373.17288 199.6
[M+CH3COO]- 387.18853 221.7
[M+Na-2H]- 349.14935 177.1
[M]+ 328.17413 178.2
[M]- 328.17523 178.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.