CID 135400182

Raltitrexed

Structural Information

Molecular Formula
C21H22N4O6S
SMILES
CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)N1
InChI
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
InChIKey
IVTVGDXNLFLDRM-HNNXBMFYSA-N
Compound name
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

807
References

67375
Patents

458.126 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.13328 202.6
[M+Na]+ 481.11522 209.9
[M+NH4]+ 476.15982 204.7
[M+K]+ 497.08916 208.3
[M-H]- 457.11872 202.2
[M+Na-2H]- 479.10067 204.7
[M]+ 458.12545 203.2
[M]- 458.12655 203.2
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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