CID 135434778

(2s)-2-[(2-amino-4-hydroxy-pteridine-6-carbonyl)amino]-n-[(1s,2s)-1-benzyl-3-[2-(tert-butylcarbamoyl)phenoxy]-2-hydroxy-propyl]butanediamide

Structural Information

Molecular Formula
C32H37N9O7
SMILES
CC(C)(C)NC(=O)C1=CC=CC=C1OC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)C3=CN=C4C(=N3)C(=O)NC(=N4)N)O
InChI
InChI=1S/C32H37N9O7/c1-32(2,3)41-27(44)18-11-7-8-12-23(18)48-16-22(42)19(13-17-9-5-4-6-10-17)37-28(45)20(14-24(33)43)38-29(46)21-15-35-26-25(36-21)30(47)40-31(34)39-26/h4-12,15,19-20,22,42H,13-14,16H2,1-3H3,(H2,33,43)(H,37,45)(H,38,46)(H,41,44)(H3,34,35,39,40,47)/t19-,20-,22+/m0/s1
InChIKey
KTZDVRKOTQKXEU-JAXLGGSGSA-N
Compound name
(2S)-2-[(2-amino-4-oxo-3H-pteridine-6-carbonyl)amino]-N-[(2S,3S)-4-[2-(tert-butylcarbamoyl)phenoxy]-3-hydroxy-1-phenylbutan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

659.2816 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.28888 239.2
[M+Na]+ 682.27082 242.9
[M-H]- 658.27432 235.1
[M+NH4]+ 677.31542 240.7
[M+K]+ 698.24476 232.2
[M+H-H2O]+ 642.27886 216.7
[M+HCOO]- 704.27980 242.1
[M+CH3COO]- 718.29545 282.1
[M+Na-2H]- 680.25627 259.7
[M]+ 659.28105 273.2
[M]- 659.28215 273.2
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.