CID 384576

Nsc674590

Structural Information

Molecular Formula
C17H27N3O7
SMILES
C=CCNC(=O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C17H27N3O7/c1-2-7-18-14(21)8-19(9-15(22)23)12-5-3-4-6-13(12)20(10-16(24)25)11-17(26)27/h2,12-13H,1,3-11H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27)
InChIKey
GWNSLWNJAOEULA-UHFFFAOYSA-N
Compound name
2-[[2-[bis(carboxymethyl)amino]cyclohexyl]-[2-oxo-2-(prop-2-enylamino)ethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1849 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19218 187.3
[M+Na]+ 408.17412 185.2
[M-H]- 384.17762 187.1
[M+NH4]+ 403.21872 195.7
[M+K]+ 424.14806 186.3
[M+H-H2O]+ 368.18216 179.3
[M+HCOO]- 430.18310 202.8
[M+CH3COO]- 444.19875 226.8
[M+Na-2H]- 406.15957 182.2
[M]+ 385.18435 184.7
[M]- 385.18545 184.7
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.