CID 91974867

N-methyl pemetrexed

Structural Information

Molecular Formula
C21H23N5O6
SMILES
CN1C2=C(C(=CN2)CCC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N=C1N
InChI
InChI=1S/C21H23N5O6/c1-26-17-16(19(30)25-21(26)22)13(10-23-17)7-4-11-2-5-12(6-3-11)18(29)24-14(20(31)32)8-9-15(27)28/h2-3,5-6,10,14,23H,4,7-9H2,1H3,(H,24,29)(H,27,28)(H,31,32)(H2,22,25,30)/t14-/m0/s1
InChIKey
JKULRGFPYBAJTE-AWEZNQCLSA-N
Compound name
(2S)-2-[[4-[2-(2-amino-1-methyl-4-oxo-7H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

441.16483 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.17211 201.6
[M+Na]+ 464.15405 209.2
[M+NH4]+ 459.19865 202.2
[M+K]+ 480.12799 209.9
[M-H]- 440.15755 200.0
[M+Na-2H]- 462.13950 202.3
[M]+ 441.16428 201.3
[M]- 441.16538 201.3
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.