CID 135431074

Pelitrexol

Structural Information

Molecular Formula
C20H25N5O6S
SMILES
CC1=C(SC(=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CC[C@H]2CC3=C(NC2)N=C(NC3=O)N
InChI
InChI=1S/C20H25N5O6S/c1-9-6-14(18(29)23-12(19(30)31)3-5-15(26)27)32-13(9)4-2-10-7-11-16(22-8-10)24-20(21)25-17(11)28/h6,10,12H,2-5,7-8H2,1H3,(H,23,29)(H,26,27)(H,30,31)(H4,21,22,24,25,28)/t10-,12-/m0/s1
InChIKey
QXOPTIPQEVJERB-JQWIXIFHSA-N
Compound name
(2S)-2-[[5-[2-[(6S)-2-amino-4-oxo-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-6-yl]ethyl]-4-methylthiophene-2-carbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2403
Patents

463.15256 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.15984 203.3
[M+Na]+ 486.14178 207.1
[M+NH4]+ 481.18638 203.8
[M+K]+ 502.11572 207.1
[M-H]- 462.14528 200.5
[M+Na-2H]- 484.12723 201.3
[M]+ 463.15201 202.4
[M]- 463.15311 202.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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