CID 21116266

Methasquin

Structural Information

Molecular Formula
C21H22N6O5
SMILES
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C21H22N6O5/c1-10-12(4-7-14-17(10)18(22)27-21(23)26-14)9-24-13-5-2-11(3-6-13)19(30)25-15(20(31)32)8-16(28)29/h2-7,15,24H,8-9H2,1H3,(H,25,30)(H,28,29)(H,31,32)(H4,22,23,26,27)/t15-/m0/s1
InChIKey
NTKNUVXCGJPJQP-HNNXBMFYSA-N
Compound name
(2S)-2-[[4-[(2,4-diamino-5-methylquinazolin-6-yl)methylamino]benzoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

438.16516 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.17244 201.3
[M+Na]+ 461.15438 208.4
[M+NH4]+ 456.19898 202.9
[M+K]+ 477.12832 206.8
[M-H]- 437.15788 202.6
[M+Na-2H]- 459.13983 203.3
[M]+ 438.16461 201.8
[M]- 438.16571 201.8
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

patents stripe