CID 135877968

Pemetrexed l-glutamic acid

Structural Information

Molecular Formula
C25H28N6O9
SMILES
C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C25H28N6O9/c26-25-30-20-19(22(36)31-25)14(11-27-20)6-3-12-1-4-13(5-2-12)21(35)29-16(24(39)40)7-9-17(32)28-15(23(37)38)8-10-18(33)34/h1-2,4-5,11,15-16H,3,6-10H2,(H,28,32)(H,29,35)(H,33,34)(H,37,38)(H,39,40)(H4,26,27,30,31,36)/t15-,16-/m0/s1
InChIKey
COZFORXRWZIVED-HOTGVXAUSA-N
Compound name
(2S)-2-[[(4S)-4-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

556.1918 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.19908 219.6
[M+Na]+ 579.18102 229.5
[M+NH4]+ 574.22562 227.7
[M+K]+ 595.15496 224.9
[M-H]- 555.18452 221.4
[M+Na-2H]- 577.16647 237.7
[M]+ 556.19125 225.7
[M]- 556.19235 225.7
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