CID 10894472

146464-92-8

Structural Information

Molecular Formula
C19H16N6O4
SMILES
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)(C3=CC=C(C=C3)C(=O)O)C(=O)O
InChI
InChI=1S/C19H16N6O4/c1-2-7-19(17(28)29,11-5-3-10(4-6-11)16(26)27)8-12-9-22-15-13(23-12)14(20)24-18(21)25-15/h1,3-6,9H,7-8H2,(H,26,27)(H,28,29)(H4,20,21,22,24,25)
InChIKey
ILBWWYWWFMIPHY-UHFFFAOYSA-N
Compound name
4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

392.1233 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.13058 198.6
[M+Na]+ 415.11252 205.8
[M-H]- 391.11602 194.6
[M+NH4]+ 410.15712 200.7
[M+K]+ 431.08646 199.3
[M+H-H2O]+ 375.12056 182.0
[M+HCOO]- 437.12150 204.8
[M+CH3COO]- 451.13715 226.9
[M+Na-2H]- 413.09797 199.4
[M]+ 392.12275 190.1
[M]- 392.12385 190.1
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