CID 5583

Trimetrexate

Structural Information

Molecular Formula
C19H23N5O3
SMILES
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C19H23N5O3/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24)
InChIKey
NOYPYLRCIDNJJB-UHFFFAOYSA-N
Compound name
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

482
References

78383
Patents

369.18008 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.18736 191.0
[M+Na]+ 392.16930 200.1
[M-H]- 368.17280 196.3
[M+NH4]+ 387.21390 201.1
[M+K]+ 408.14324 195.6
[M+H-H2O]+ 352.17734 180.5
[M+HCOO]- 414.17828 212.8
[M+CH3COO]- 428.19393 229.4
[M+Na-2H]- 390.15475 194.2
[M]+ 369.17953 194.6
[M]- 369.18063 194.6
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.