CID 175691

Pentanoic acid, 5-(4-(2,4,7-triaminopteridin-6-yl)phenoxy)-

Structural Information

Molecular Formula
C17H19N7O3
SMILES
C1=CC(=CC=C1C2=NC3=C(N=C(N=C3N=C2N)N)N)OCCCCC(=O)O
InChI
InChI=1S/C17H19N7O3/c18-14-12(21-13-15(19)23-17(20)24-16(13)22-14)9-4-6-10(7-5-9)27-8-2-1-3-11(25)26/h4-7H,1-3,8H2,(H,25,26)(H6,18,19,20,22,23,24)
InChIKey
ANJXEAUTOIFZHN-UHFFFAOYSA-N
Compound name
5-[4-(2,4,7-triaminopteridin-6-yl)phenoxy]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

369.15494 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.16222 187.7
[M+Na]+ 392.14416 195.4
[M-H]- 368.14766 188.3
[M+NH4]+ 387.18876 193.3
[M+K]+ 408.11810 189.5
[M+H-H2O]+ 352.15220 176.7
[M+HCOO]- 414.15314 204.8
[M+CH3COO]- 428.16879 224.3
[M+Na-2H]- 390.12961 191.7
[M]+ 369.15439 186.8
[M]- 369.15549 186.8
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

patents stripe