CID 503215

Schembl7389707

Structural Information

Molecular Formula
C41H53N7O5
SMILES
CC1=CC(=NC(=N1)C)O[C@@H]2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C41H53N7O5/c1-25(2)37(46-38(50)32-18-17-29-15-11-12-16-31(29)44-32)40(52)45-33(22-28-13-9-8-10-14-28)35(49)24-48-20-19-30(23-34(48)39(51)47-41(5,6)7)53-36-21-26(3)42-27(4)43-36/h8-18,21,25,30,33-35,37,49H,19-20,22-24H2,1-7H3,(H,45,52)(H,46,50)(H,47,51)/t30-,33+,34+,35-,37+/m1/s1
InChIKey
BRPKSOHFQLSMGF-CCRRNQKPSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

723.4108 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.41808 264.8
[M+Na]+ 746.40002 258.6
[M-H]- 722.40352 268.9
[M+NH4]+ 741.44462 254.2
[M+K]+ 762.37396 256.3
[M+H-H2O]+ 706.40806 251.0
[M+HCOO]- 768.40900 266.8
[M+CH3COO]- 782.42465 292.7
[M+Na-2H]- 744.38547 260.8
[M]+ 723.41025 262.2
[M]- 723.41135 262.2
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