CID 100284

Methotrexate-gamma-dimethylamide

Structural Information

Molecular Formula
C22H27N9O4
SMILES
CN(C)C(=O)CC[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N
InChI
InChI=1S/C22H27N9O4/c1-30(2)16(32)9-8-15(21(34)35)27-20(33)12-4-6-14(7-5-12)31(3)11-13-10-25-19-17(26-13)18(23)28-22(24)29-19/h4-7,10,15H,8-9,11H2,1-3H3,(H,27,33)(H,34,35)(H4,23,24,25,28,29)/t15-/m0/s1
InChIKey
BHFZGVOUGIGQGR-HNNXBMFYSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-(dimethylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

481.2186 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.22588 207.5
[M+Na]+ 504.20782 213.7
[M+NH4]+ 499.25242 208.2
[M+K]+ 520.18176 213.3
[M-H]- 480.21132 209.0
[M+Na-2H]- 502.19327 210.4
[M]+ 481.21805 207.9
[M]- 481.21915 207.9
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

No patent data available for this compound.