CID 7019991

Asn-glu

Structural Information

Molecular Formula
C9H15N3O6
SMILES
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N
InChI
InChI=1S/C9H15N3O6/c10-4(3-6(11)13)8(16)12-5(9(17)18)1-2-7(14)15/h4-5H,1-3,10H2,(H2,11,13)(H,12,16)(H,14,15)(H,17,18)/t4-,5-/m0/s1
InChIKey
IIFDPDVJAHQFSR-WHFBIAKZSA-N
Compound name
(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5690
Patents

261.0961 Da
Monoisotopic Mass

-5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.10338 157.5
[M+Na]+ 284.08532 159.3
[M-H]- 260.08882 153.5
[M+NH4]+ 279.12992 170.1
[M+K]+ 300.05926 160.2
[M+H-H2O]+ 244.09336 150.6
[M+HCOO]- 306.09430 175.2
[M+CH3COO]- 320.10995 200.2
[M+Na-2H]- 282.07077 153.2
[M]+ 261.09555 153.2
[M]- 261.09665 153.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe