CID 357117

Nsc615001

Structural Information

Molecular Formula
C12H18N4O8
SMILES
C(CNC(=O)C(=O)NCCCNC(=O)C(=O)O)CNC(=O)C(=O)O
InChI
InChI=1S/C12H18N4O8/c17-7(13-3-1-5-15-9(19)11(21)22)8(18)14-4-2-6-16-10(20)12(23)24/h1-6H2,(H,13,17)(H,14,18)(H,15,19)(H,16,20)(H,21,22)(H,23,24)
InChIKey
QDWBPGKOJZZHQV-UHFFFAOYSA-N
Compound name
2-[3-[[2-[3-(oxaloamino)propylamino]-2-oxoacetyl]amino]propylamino]-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.11246 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.11974 174.7
[M+Na]+ 369.10168 174.9
[M-H]- 345.10518 205.1
[M+NH4]+ 364.14628 197.6
[M+K]+ 385.07562 176.4
[M+H-H2O]+ 329.10972 166.6
[M+HCOO]- 391.11066 190.9
[M+CH3COO]- 405.12631 214.8
[M+Na-2H]- 367.08713 172.2
[M]+ 346.11191 173.7
[M]- 346.11301 173.7
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.