CID 177546084

Dha+cys/gly

Structural Information

Molecular Formula
C13H22ClN7O3S
SMILES
CC(C)NC1=NC(=NC(=N1)Cl)NC(C)SCC(C(=O)NCC(=O)O)N
InChI
InChI=1S/C13H22ClN7O3S/c1-6(2)17-12-19-11(14)20-13(21-12)18-7(3)25-5-8(15)10(24)16-4-9(22)23/h6-8H,4-5,15H2,1-3H3,(H,16,24)(H,22,23)(H2,17,18,19,20,21)
InChIKey
ICOKHNZCOMEIIP-UHFFFAOYSA-N
Compound name
2-[[2-amino-3-[1-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethylsulfanyl]propanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

391.11932 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.12660 184.8
[M+Na]+ 414.10854 187.6
[M-H]- 390.11204 182.7
[M+NH4]+ 409.15314 191.1
[M+K]+ 430.08248 183.9
[M+H-H2O]+ 374.11658 176.6
[M+HCOO]- 436.11752 192.5
[M+CH3COO]- 450.13317 227.4
[M+Na-2H]- 412.09399 182.9
[M]+ 391.11877 186.3
[M]- 391.11987 186.3
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.