CID 502273

Chembl1179048

Structural Information

Molecular Formula
C14H24N4O7
SMILES
CCO[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/C14H24N4O7/c1-3-24-11(8(21)5-19)12-10(17-6(2)20)7(18-14(15)16)4-9(25-12)13(22)23/h4,7-8,10-12,19,21H,3,5H2,1-2H3,(H,17,20)(H,22,23)(H4,15,16,18)/t7-,8+,10+,11+,12+/m0/s1
InChIKey
PBKSFWKGDJOFHZ-RULNCXCMSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-1-ethoxy-2,3-dihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

360.1645 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17178 184.4
[M+Na]+ 383.15372 184.9
[M-H]- 359.15722 184.2
[M+NH4]+ 378.19832 191.9
[M+K]+ 399.12766 186.8
[M+H-H2O]+ 343.16176 176.0
[M+HCOO]- 405.16270 200.1
[M+CH3COO]- 419.17835 223.8
[M+Na-2H]- 381.13917 179.5
[M]+ 360.16395 180.8
[M]- 360.16505 180.8
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.