CID 60778

Mertiatide

Structural Information

Molecular Formula
C8H13N3O5S
SMILES
C(C(=O)NCC(=O)O)NC(=O)CNC(=O)CS
InChI
InChI=1S/C8H13N3O5S/c12-5(2-10-7(14)4-17)9-1-6(13)11-3-8(15)16/h17H,1-4H2,(H,9,12)(H,10,14)(H,11,13)(H,15,16)
InChIKey
RXACEEPNTRHYBQ-UHFFFAOYSA-N
Compound name
2-[[2-[[2-[(2-sulfanylacetyl)amino]acetyl]amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

886
References

3290
Patents

263.0576 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06488 157.1
[M+Na]+ 286.04682 159.6
[M-H]- 262.05032 155.1
[M+NH4]+ 281.09142 171.5
[M+K]+ 302.02076 158.6
[M+H-H2O]+ 246.05486 149.8
[M+HCOO]- 308.05580 173.7
[M+CH3COO]- 322.07145 198.1
[M+Na-2H]- 284.03227 156.2
[M]+ 263.05705 158.0
[M]- 263.05815 158.0
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