CID 49866859

Pd053014

Structural Information

Molecular Formula
C9H18N4O4S
SMILES
C(C[C@@H](C(=O)O)N)CN=C(N)SC[C@@H](C(=O)O)N
InChI
InChI=1S/C9H18N4O4S/c10-5(7(14)15)2-1-3-13-9(12)18-4-6(11)8(16)17/h5-6H,1-4,10-11H2,(H2,12,13)(H,14,15)(H,16,17)/t5-,6-/m0/s1
InChIKey
FBDBZWJNHYXEKT-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[amino-[(2R)-2-amino-2-carboxyethyl]sulfanylmethylidene]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.1049 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.11218 163.0
[M+Na]+ 301.09412 163.8
[M-H]- 277.09762 159.2
[M+NH4]+ 296.13872 175.5
[M+K]+ 317.06806 162.5
[M+H-H2O]+ 261.10216 155.0
[M+HCOO]- 323.10310 176.8
[M+CH3COO]- 337.11875 205.5
[M+Na-2H]- 299.07957 157.8
[M]+ 278.10435 159.1
[M]- 278.10545 159.1
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.