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]+ 488.17108 208.4
[M+Na]+ 510.15302 210.5
[M-H]- 486.15652 209.4
[M+NH4]+ 505.19762 210.1
[M+K]+ 526.12696 207.4
[M+H-H2O]+ 470.16106 198.7
[M+HCOO]- 532.16200 217.4
[M+CH3COO]- 546.17765 249.6
[M+Na-2H]- 508.13847 207.3
[M]+ 487.16325 208.6
[M]- 487.16435 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.