CID 502281

Chembl1183504

Structural Information

Molecular Formula
C15H26N4O7
SMILES
CCCO[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/C15H26N4O7/c1-3-4-25-12(9(22)6-20)13-11(18-7(2)21)8(19-15(16)17)5-10(26-13)14(23)24/h5,8-9,11-13,20,22H,3-4,6H2,1-2H3,(H,18,21)(H,23,24)(H4,16,17,19)/t8-,9+,11+,12+,13+/m0/s1
InChIKey
PFUSBAPXPQZUIJ-IINAIABHSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-propoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

374.18015 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18743 188.7
[M+Na]+ 397.16937 188.8
[M-H]- 373.17287 188.3
[M+NH4]+ 392.21397 195.7
[M+K]+ 413.14331 190.5
[M+H-H2O]+ 357.17741 180.2
[M+HCOO]- 419.17835 204.1
[M+CH3COO]- 433.19400 226.8
[M+Na-2H]- 395.15482 183.4
[M]+ 374.17960 185.5
[M]- 374.18070 185.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.