CID 3049679

65118-40-3

Structural Information

Molecular Formula
C29H31N9O6
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](CCC(=O)O)C(=O)O
InChI
InChI=1S/C29H31N9O6/c1-38(15-18-14-32-25-23(33-18)24(30)36-29(31)37-25)19-9-7-17(8-10-19)26(41)35-21(13-16-5-3-2-4-6-16)27(42)34-20(28(43)44)11-12-22(39)40/h2-10,14,20-21H,11-13,15H2,1H3,(H,34,42)(H,35,41)(H,39,40)(H,43,44)(H4,30,31,32,36,37)/t20-,21-/m0/s1
InChIKey
WPJOEYTWIDDCCP-SFTDATJTSA-N
Compound name
(2S)-2-[[(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-3-phenylpropanoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

601.23975 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.24703 230.0
[M+Na]+ 624.22897 235.3
[M+NH4]+ 619.27357 228.5
[M+K]+ 640.20291 239.4
[M-H]- 600.23247 232.1
[M+Na-2H]- 622.21442 255.4
[M]+ 601.23920 230.2
[M]- 601.24030 230.2
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.