CID 514407

Schembl13887990

Structural Information

Molecular Formula
C29H37N7O6S
SMILES
CC1=C(C(=NC(=N1)N)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CN(CC(C)C)S(=O)(=O)C3=CC4=C(C=C3)N=C(O4)N)O
InChI
InChI=1S/C29H37N7O6S/c1-17(2)14-36(43(39,40)21-10-11-22-25(13-21)42-29(31)35-22)15-24(37)23(12-20-8-6-5-7-9-20)34-26(38)16-41-27-18(3)32-28(30)33-19(27)4/h5-11,13,17,23-24,37H,12,14-16H2,1-4H3,(H2,31,35)(H,34,38)(H2,30,32,33)/t23-,24+/m0/s1
InChIKey
HSOJOYWPKQRBDP-BJKOFHAPSA-N
Compound name
N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(2-amino-4,6-dimethylpyrimidin-5-yl)oxyacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

611.2526 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.25988 242.5
[M+Na]+ 634.24182 244.0
[M-H]- 610.24532 249.5
[M+NH4]+ 629.28642 240.1
[M+K]+ 650.21576 242.8
[M+H-H2O]+ 594.24986 232.0
[M+HCOO]- 656.25080 252.9
[M+CH3COO]- 670.26645 272.0
[M+Na-2H]- 632.22727 242.1
[M]+ 611.25205 249.2
[M]- 611.25315 249.2
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

patents stripe