CID 185457

Betiatide

Structural Information

Molecular Formula
C15H17N3O6S
SMILES
C1=CC=C(C=C1)C(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChI
InChI=1S/C15H17N3O6S/c19-11(16-6-12(20)18-8-14(22)23)7-17-13(21)9-25-15(24)10-4-2-1-3-5-10/h1-5H,6-9H2,(H,16,19)(H,17,21)(H,18,20)(H,22,23)
InChIKey
VDPYMEBVIDZKMD-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[(2-benzoylsulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

17
References

338
Patents

367.0838 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09108 183.2
[M+Na]+ 390.07302 183.9
[M-H]- 366.07652 183.9
[M+NH4]+ 385.11762 192.9
[M+K]+ 406.04696 181.8
[M+H-H2O]+ 350.08106 174.5
[M+HCOO]- 412.08200 198.8
[M+CH3COO]- 426.09765 216.5
[M+Na-2H]- 388.05847 181.6
[M]+ 367.08325 184.5
[M]- 367.08435 184.5
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