CID 5278154

Chembl351695

Structural Information

Molecular Formula
C15H24N4O7
SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@H]2[C@@H]([C@@H](CCCO2)O)O)C(=O)O)N=C(N)N
InChI
InChI=1S/C15H24N4O7/c1-6(20)18-10-7(19-15(16)17)5-9(14(23)24)26-12(10)13-11(22)8(21)3-2-4-25-13/h5,7-8,10-13,21-22H,2-4H2,1H3,(H,18,20)(H,23,24)(H4,16,17,19)/t7-,8+,10+,11+,12+,13+/m0/s1
InChIKey
LFDKEZTWZMJKBO-XAPBCISGSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(2R,3R,4R)-3,4-dihydroxyoxepan-2-yl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.1645 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17178 189.4
[M+Na]+ 395.15372 188.6
[M-H]- 371.15722 194.2
[M+NH4]+ 390.19832 194.7
[M+K]+ 411.12766 196.6
[M+H-H2O]+ 355.16176 180.0
[M+HCOO]- 417.16270 202.4
[M+CH3COO]- 431.17835 224.9
[M+Na-2H]- 393.13917 185.5
[M]+ 372.16395 179.9
[M]- 372.16505 179.9
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.