CID 29982814

1185102-85-5

Structural Information

Molecular Formula
C16H22N4O9
SMILES
C1=CC(=O)N(C1=O)CCNC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H22N4O9/c21-11(17-3-4-20-12(22)1-2-13(20)23)7-18(8-14(24)25)5-6-19(9-15(26)27)10-16(28)29/h1-2H,3-10H2,(H,17,21)(H,24,25)(H,26,27)(H,28,29)
InChIKey
PFNWAIQNRXJGKZ-UHFFFAOYSA-N
Compound name
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.13867 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.14595 189.5
[M+Na]+ 437.12789 188.8
[M+NH4]+ 432.17249 213.6
[M+K]+ 453.10183 212.3
[M-H]- 413.13139 183.4
[M+Na-2H]- 435.11334 185.1
[M]+ 414.13812 186.1
[M]- 414.13922 186.1
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.