CID 24838430

Glutamic acid, n-(p-(1-(2,4-diaminopyrido(3,2-d)pyrimidin-6-ylmethyl)propyl)benzoyl)-, hydrate

Structural Information

Molecular Formula
C23H26N6O5
SMILES
CCC(CC1=NC2=C(C=C1)N=C(N=C2N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChI
InChI=1S/C23H26N6O5/c1-2-12(11-15-7-8-16-19(26-15)20(24)29-23(25)28-16)13-3-5-14(6-4-13)21(32)27-17(22(33)34)9-10-18(30)31/h3-8,12,17H,2,9-11H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,24,25,28,29)/t12?,17-/m0/s1
InChIKey
ODUVEXGYNIEOHD-TYJDENFWSA-N
Compound name
(2S)-2-[[4-[1-(2,4-diaminopyrido[3,2-d]pyrimidin-6-yl)butan-2-yl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.19647 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20375 209.3
[M+Na]+ 489.18569 211.6
[M-H]- 465.18919 209.4
[M+NH4]+ 484.23029 210.9
[M+K]+ 505.15963 208.1
[M+H-H2O]+ 449.19373 198.7
[M+HCOO]- 511.19467 221.7
[M+CH3COO]- 525.21032 242.8
[M+Na-2H]- 487.17114 207.9
[M]+ 466.19592 207.7
[M]- 466.19702 207.7
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.