CID 118753152

1028634-76-5

Structural Information

Molecular Formula
C36H50N6O5
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)N
InChI
InChI=1S/C36H50N6O5/c1-35(2,3)30(37)32(44)41-42(22-25-16-18-26(19-17-25)27-15-11-12-20-38-27)23-29(43)28(21-24-13-9-8-10-14-24)39-33(45)31(36(4,5)6)40-34(46)47-7/h8-20,28-31,43H,21-23,37H2,1-7H3,(H,39,45)(H,40,46)(H,41,44)/t28-,29-,30+,31+/m0/s1
InChIKey
JTDOEPWAZDTPRH-SYQUUIDJSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-4-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-[(4-pyridin-2-ylphenyl)methyl]amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

0
Patents

646.3843 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.39158 252.3
[M+Na]+ 669.37352 245.3
[M-H]- 645.37702 257.6
[M+NH4]+ 664.41812 248.3
[M+K]+ 685.34746 247.0
[M+H-H2O]+ 629.38156 240.8
[M+HCOO]- 691.38250 264.3
[M+CH3COO]- 705.39815 283.0
[M+Na-2H]- 667.35897 249.2
[M]+ 646.38375 251.5
[M]- 646.38485 251.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.