CID 108020544

(2r)-2-(pent-4-ynamido)butanedioic acid

Structural Information

Molecular Formula
C9H11NO5
SMILES
C#CCCC(=O)N[C@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C9H11NO5/c1-2-3-4-7(11)10-6(9(14)15)5-8(12)13/h1,6H,3-5H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m1/s1
InChIKey
HUVMLLAQWGGEDV-ZCFIWIBFSA-N
Compound name
(2R)-2-(pent-4-ynoylamino)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

213.06372 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.070996 148.4
[M+Na]+ 236.052938 154.8
[M-H]- 212.056444 145.2
[M+NH4]+ 231.097543 162.8
[M+K]+ 252.026878 153.9
[M+H-H2O]+ 196.060980 137.1
[M+HCOO]- 258.061921 161.8
[M+CH3COO]- 272.077571 192.6
[M+Na-2H]- 234.038386 147.6
[M]+ 213.06317142 142.6
[M]- 213.06426858 142.6
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

patents stripe