CID 135436506

Sodium n-(n-pteroyl-alpha-glutamyl)glutamate

Structural Information

Molecular Formula
C24H26N8O9
SMILES
C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI
InChI=1S/C24H26N8O9/c25-24-31-19-18(22(39)32-24)28-13(10-27-19)9-26-12-3-1-11(2-4-12)20(37)29-14(5-7-16(33)34)21(38)30-15(23(40)41)6-8-17(35)36/h1-4,10,14-15,26H,5-9H2,(H,29,37)(H,30,38)(H,33,34)(H,35,36)(H,40,41)(H3,25,27,31,32,39)
InChIKey
JOXCYXFULIKANJ-UHFFFAOYSA-N
Compound name
2-[[2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

570.18225 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.18953 222.4
[M+Na]+ 593.17147 223.2
[M-H]- 569.17497 216.1
[M+NH4]+ 588.21607 222.3
[M+K]+ 609.14541 214.4
[M+H-H2O]+ 553.17951 201.6
[M+HCOO]- 615.18045 224.1
[M+CH3COO]- 629.19610 260.6
[M+Na-2H]- 591.15692 239.7
[M]+ 570.18170 247.6
[M]- 570.18280 247.6
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.