CID 3067850

Aspartic acid, n-(n-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-3-phenyl-l-alanyl)-, l-

Structural Information

Molecular Formula
C28H29N9O6
SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C28H29N9O6/c1-37(14-17-13-31-24-22(32-17)23(29)35-28(30)36-24)18-9-7-16(8-10-18)25(40)33-19(11-15-5-3-2-4-6-15)26(41)34-20(27(42)43)12-21(38)39/h2-10,13,19-20H,11-12,14H2,1H3,(H,33,40)(H,34,41)(H,38,39)(H,42,43)(H4,29,30,31,35,36)/t19-,20-/m0/s1
InChIKey
GMYPIYQGJCTFAM-PMACEKPBSA-N
Compound name
(2S)-2-[[(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

587.22406 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.23134 226.6
[M+Na]+ 610.21328 225.4
[M-H]- 586.21678 230.1
[M+NH4]+ 605.25788 221.1
[M+K]+ 626.18722 224.5
[M+H-H2O]+ 570.22132 214.3
[M+HCOO]- 632.22226 239.2
[M+CH3COO]- 646.23791 271.8
[M+Na-2H]- 608.19873 251.4
[M]+ 587.22351 266.1
[M]- 587.22461 266.1
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.