CID 45628

Dl-n-(p-((2,4-diamino-6-pteridylmethyl)amino)benzoyl)alanine sodium salt

Structural Information

Molecular Formula
C17H19N8O3
SMILES
CC(C(=O)O)NC(=O)C1=CC=C(C=C1)NCC2=NC3=CN=C(N=C3[N+](=C2)N)N
InChI
InChI=1S/C17H18N8O3/c1-9(16(27)28)22-15(26)10-2-4-11(5-3-10)20-6-12-8-25(19)14-13(23-12)7-21-17(18)24-14/h2-5,7-9,18H,6,19H2,1H3,(H3,20,22,26,27,28)/p+1
InChIKey
QEQNSEBHFXMRDF-UHFFFAOYSA-O
Compound name
2-[[4-[(2,8-diaminopteridin-8-ium-6-yl)methylamino]benzoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.15802 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.16530 185.3
[M+Na]+ 406.14724 190.5
[M-H]- 382.15074 186.8
[M+NH4]+ 401.19184 189.6
[M+K]+ 422.12118 180.4
[M+H-H2O]+ 366.15528 177.2
[M+HCOO]- 428.15622 202.1
[M+CH3COO]- 442.17187 221.6
[M+Na-2H]- 404.13269 193.1
[M]+ 383.15747 181.3
[M]- 383.15857 181.3
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.