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

literature stripe

Patent stripe

patents stripe