CID 72941585

Methotrexate 1-methyl ester

Structural Information

Molecular Formula
C21H24N8O5
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)OC
InChI
InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(32)26-14(20(33)34-2)7-8-15(30)31/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,32)(H,30,31)(H4,22,23,24,27,28)/t14-/m0/s1
InChIKey
JYFDQHNTJJOKAS-AWEZNQCLSA-N
Compound name
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

468.18695 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 469.19423 204.5
[M+Na]+ 491.17617 211.5
[M+NH4]+ 486.22077 205.0
[M+K]+ 507.15011 210.9
[M-H]- 467.17967 205.0
[M+Na-2H]- 489.16162 207.1
[M]+ 468.18640 204.7
[M]- 468.18750 204.7
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

patents stripe