CID 177546111

2-ha+cys/gly

Structural Information

Molecular Formula
C13H25N7O4S
SMILES
CCN=C1NC(=NC(C)C)NC(N1)(O)SCC(C(=O)NCC(=O)O)N
InChI
InChI=1S/C13H25N7O4S/c1-4-15-11-18-12(17-7(2)3)20-13(24,19-11)25-6-8(14)10(23)16-5-9(21)22/h7-8,24H,4-6,14H2,1-3H3,(H,16,23)(H,21,22)(H3,15,17,18,19,20)
InChIKey
XTQWYSPEGMTMOO-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-[(4-ethylimino-2-hydroxy-6-propan-2-ylimino-1,3,5-triazinan-2-yl)sulfanyl]propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

375.16888 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.176156 181.6
[M+Na]+ 398.158098 181.8
[M-H]- 374.161604 175.4
[M+NH4]+ 393.202703 188.0
[M+K]+ 414.132038 178.3
[M+H-H2O]+ 358.166140 174.6
[M+HCOO]- 420.167081 187.9
[M+CH3COO]- 434.182731 219.6
[M+Na-2H]- 396.143546 179.7
[M]+ 375.16833142 174.5
[M]- 375.16942858 174.5
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

No patent data available for this compound.