CID 503206

Schembl7384589

Structural Information

Molecular Formula
C41H52N6O5
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2CC[C@H](C[C@H]2C(=O)NC(C)(C)C)OCC3=CC=CC=N3)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H52N6O5/c1-27(2)37(45-38(49)33-19-18-29-15-9-10-17-32(29)43-33)40(51)44-34(23-28-13-7-6-8-14-28)36(48)25-47-22-20-31(52-26-30-16-11-12-21-42-30)24-35(47)39(50)46-41(3,4)5/h6-19,21,27,31,34-37,48H,20,22-26H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
BFRNNALHTXMEHK-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(pyridin-2-ylmethoxy)piperidin-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

4
Patents

708.3999 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.40718 259.2
[M+Na]+ 731.38912 251.3
[M-H]- 707.39262 263.5
[M+NH4]+ 726.43372 249.9
[M+K]+ 747.36306 249.2
[M+H-H2O]+ 691.39716 245.4
[M+HCOO]- 753.39810 262.6
[M+CH3COO]- 767.41375 287.5
[M+Na-2H]- 729.37457 256.1
[M]+ 708.39935 255.3
[M]- 708.40045 255.3
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.