CID 134820326

Pseudopaline

Structural Information

Molecular Formula
C15H22N4O8
SMILES
C1=C(NC=N1)C[C@@H](C(=O)O)NCC[C@@H](C(=O)O)NC(CCC(=O)O)C(=O)O
InChI
InChI=1S/C15H22N4O8/c20-12(21)2-1-9(13(22)23)19-10(14(24)25)3-4-17-11(15(26)27)5-8-6-16-7-18-8/h6-7,9-11,17,19H,1-5H2,(H,16,18)(H,20,21)(H,22,23)(H,24,25)(H,26,27)/t9?,10-,11-/m0/s1
InChIKey
RLSXUJSGKUUKFH-DVRYWGNFSA-N
Compound name
2-[[(1S)-1-carboxy-3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]propyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

386.14377 Da
Monoisotopic Mass

-6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.15105 184.0
[M+Na]+ 409.13299 182.4
[M-H]- 385.13649 177.5
[M+NH4]+ 404.17759 188.7
[M+K]+ 425.10693 182.4
[M+H-H2O]+ 369.14103 175.4
[M+HCOO]- 431.14197 194.8
[M+CH3COO]- 445.15762 214.6
[M+Na-2H]- 407.11844 178.6
[M]+ 386.14322 180.9
[M]- 386.14432 180.9
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.