CID 448816

Gash

Structural Information

Molecular Formula
C10H18N4O5S
SMILES
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C10H18N4O5S/c11-5(10(18)19)1-2-8(16)14-6(4-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1
InChIKey
FBCIXVYKFFJYFT-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

34
Patents

306.0998 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.10708 169.4
[M+Na]+ 329.08902 169.5
[M-H]- 305.09252 165.9
[M+NH4]+ 324.13362 180.8
[M+K]+ 345.06296 169.0
[M+H-H2O]+ 289.09706 161.3
[M+HCOO]- 351.09800 182.9
[M+CH3COO]- 365.11365 211.4
[M+Na-2H]- 327.07447 163.9
[M]+ 306.09925 166.9
[M]- 306.10035 166.9
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