CID 456252

Nsc 174121

Structural Information

Molecular Formula
C24H24N8O5
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C4=CC=CC=C43)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C24H24N8O5/c1-32(11-12-10-27-21-19(28-12)20(25)30-24(26)31-21)17-8-6-15(13-4-2-3-5-14(13)17)22(35)29-16(23(36)37)7-9-18(33)34/h2-6,8,10,16H,7,9,11H2,1H3,(H,29,35)(H,33,34)(H,36,37)(H4,25,26,27,30,31)/t16-/m0/s1
InChIKey
XNZUKUJONMYGIN-INIZCTEOSA-N
Compound name
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]naphthalene-1-carbonyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

191
Patents

504.18695 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.19423 213.8
[M+Na]+ 527.17617 217.8
[M-H]- 503.17967 215.8
[M+NH4]+ 522.22077 213.9
[M+K]+ 543.15011 214.7
[M+H-H2O]+ 487.18421 202.4
[M+HCOO]- 549.18515 227.8
[M+CH3COO]- 563.20080 254.9
[M+Na-2H]- 525.16162 217.7
[M]+ 504.18640 214.9
[M]- 504.18750 214.9
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

No patent data available for this compound.