CID 3067876

82214-96-8

Structural Information

Molecular Formula
C21H25N7O5S
SMILES
CC1C(=NC2=C(N=C(N=C2S1)N)N)CN(C)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C21H25N7O5S/c1-10-14(24-16-17(22)26-21(23)27-19(16)34-10)9-28(2)12-5-3-11(4-6-12)18(31)25-13(20(32)33)7-8-15(29)30/h3-6,10,13H,7-9H2,1-2H3,(H,25,31)(H,29,30)(H,32,33)(H4,22,23,26,27)/t10?,13-/m0/s1
InChIKey
YHDMLNLRHIHUFB-HQVZTVAUSA-N
Compound name
(2S)-2-[[4-[(2,4-diamino-7-methyl-7H-pyrimido[4,5-b][1,4]thiazin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.1638 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.171076 208.4
[M+Na]+ 510.153018 210.5
[M-H]- 486.156524 209.4
[M+NH4]+ 505.197623 210.1
[M+K]+ 526.126958 207.4
[M+H-H2O]+ 470.161060 198.7
[M+HCOO]- 532.162001 217.4
[M+CH3COO]- 546.177651 249.6
[M+Na-2H]- 508.138466 207.3
[M]+ 487.16325142 208.6
[M]- 487.16434858 208.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.