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

79207
Patents

369.18008 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.187356 191.0
[M+Na]+ 392.169298 200.1
[M-H]- 368.172804 196.3
[M+NH4]+ 387.213903 201.1
[M+K]+ 408.143238 195.6
[M+H-H2O]+ 352.177340 180.5
[M+HCOO]- 414.178281 212.8
[M+CH3COO]- 428.193931 229.4
[M+Na-2H]- 390.154746 194.2
[M]+ 369.17953142 194.6
[M]- 369.18062858 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

literature stripe

Patent stripe

patents stripe