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]+ 376.17616 181.6
[M+Na]+ 398.15810 181.8
[M-H]- 374.16160 175.4
[M+NH4]+ 393.20270 188.0
[M+K]+ 414.13204 178.3
[M+H-H2O]+ 358.16614 174.6
[M+HCOO]- 420.16708 187.9
[M+CH3COO]- 434.18273 219.6
[M+Na-2H]- 396.14355 179.7
[M]+ 375.16833 174.5
[M]- 375.16943 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.