CID 493871

Bdbm5008

Structural Information

Molecular Formula
C10H16N4O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1O)C(=O)O)N=C(N)N
InChI
InChI=1S/C10H16N4O4/c1-4(15)13-8-6(14-10(11)12)2-5(9(17)18)3-7(8)16/h3,6-8,16H,2H2,1H3,(H,13,15)(H,17,18)(H4,11,12,14)/t6-,7+,8+/m0/s1
InChIKey
DLBPVPLABVAVJF-XLPZGREQSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-(diaminomethylideneamino)-3-hydroxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

256.11716 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.12444 156.3
[M+Na]+ 279.10638 160.0
[M-H]- 255.10988 157.5
[M+NH4]+ 274.15098 170.5
[M+K]+ 295.08032 159.2
[M+H-H2O]+ 239.11442 149.3
[M+HCOO]- 301.11536 177.2
[M+CH3COO]- 315.13101 203.9
[M+Na-2H]- 277.09183 154.9
[M]+ 256.11661 149.4
[M]- 256.11771 149.4
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.