CID 456131

3'-fluoromethotrexate

Structural Information

Molecular Formula
C20H21FN8O5
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)N[C@H](CCC(=O)O)C(=O)O)F
InChI
InChI=1S/C20H21FN8O5/c1-29(8-10-7-24-17-15(25-10)16(22)27-20(23)28-17)13-4-2-9(6-11(13)21)18(32)26-12(19(33)34)3-5-14(30)31/h2,4,6-7,12H,3,5,8H2,1H3,(H,26,32)(H,30,31)(H,33,34)(H4,22,23,24,27,28)/t12-/m1/s1
InChIKey
OQUKMHFVJGOZDO-GFCCVEGCSA-N
Compound name
(2R)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]-3-fluorobenzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

472.1619 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16918 206.3
[M+Na]+ 495.15112 210.6
[M-H]- 471.15462 206.4
[M+NH4]+ 490.19572 207.1
[M+K]+ 511.12506 207.8
[M+H-H2O]+ 455.15916 194.6
[M+HCOO]- 517.16010 220.0
[M+CH3COO]- 531.17575 248.4
[M+Na-2H]- 493.13657 206.8
[M]+ 472.16135 205.0
[M]- 472.16245 205.0
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.