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 220.2
[M+Na]+ 579.18102 222.9
[M-H]- 555.18452 217.1
[M+NH4]+ 574.22562 221.5
[M+K]+ 595.15496 217.5
[M+H-H2O]+ 539.18906 200.0
[M+HCOO]- 601.19000 223.4
[M+CH3COO]- 615.20565 252.2
[M+Na-2H]- 577.16647 235.4
[M]+ 556.19125 245.7
[M]- 556.19235 245.7
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