CID 16218588

2-{[bis({[(tert-butoxy)carbonyl]amino})methylidene]amino}acetic acid

Structural Information

Molecular Formula
C13H23N3O6
SMILES
CC(C)(C)OC(=O)NC(=NCC(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C13H23N3O6/c1-12(2,3)21-10(19)15-9(14-7-8(17)18)16-11(20)22-13(4,5)6/h7H2,1-6H3,(H,17,18)(H2,14,15,16,19,20)
InChIKey
ZJYJFQDYIMDGDG-UHFFFAOYSA-N
Compound name
2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

317.1587 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.16598 172.1
[M+Na]+ 340.14792 175.0
[M-H]- 316.15142 172.1
[M+NH4]+ 335.19252 192.8
[M+K]+ 356.12186 177.3
[M+H-H2O]+ 300.15596 166.3
[M+HCOO]- 362.15690 193.0
[M+CH3COO]- 376.17255 210.5
[M+Na-2H]- 338.13337 174.3
[M]+ 317.15815 175.0
[M]- 317.15925 175.0
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

patents stripe