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]+ 392.126596 184.8
[M+Na]+ 414.108538 187.6
[M-H]- 390.112044 182.7
[M+NH4]+ 409.153143 191.1
[M+K]+ 430.082478 183.9
[M+H-H2O]+ 374.116580 176.6
[M+HCOO]- 436.117521 192.5
[M+CH3COO]- 450.133171 227.4
[M+Na-2H]- 412.093986 182.9
[M]+ 391.11877142 186.3
[M]- 391.11986858 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.