CID 503217

Schembl7392618

Structural Information

Molecular Formula
C41H50FN5O5
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)OC3=CC=C(C=C3)F)O)NC(=O)C4=NC5=CC=CC=C5C=C4
InChI
InChI=1S/C41H50FN5O5/c1-26(2)37(45-38(49)33-20-15-28-13-9-10-14-32(28)43-33)40(51)44-34(23-27-11-7-6-8-12-27)36(48)25-47-22-21-31(52-30-18-16-29(42)17-19-30)24-35(47)39(50)46-41(3,4)5/h6-20,26,31,34-37,48H,21-25H2,1-5H3,(H,44,51)(H,45,49)(H,46,50)/t31-,34+,35+,36-,37+/m1/s1
InChIKey
ODCMJBOWWHZGKD-SZNOJMITSA-N
Compound name
N-[(2S)-1-[[(2S,3R)-4-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(4-fluorophenoxy)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

711.3796 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.38688 262.6
[M+Na]+ 734.36882 255.7
[M-H]- 710.37232 266.9
[M+NH4]+ 729.41342 254.7
[M+K]+ 750.34276 253.5
[M+H-H2O]+ 694.37686 248.5
[M+HCOO]- 756.37780 266.0
[M+CH3COO]- 770.39345 289.0
[M+Na-2H]- 732.35427 257.2
[M]+ 711.37905 257.6
[M]- 711.38015 257.6
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