CID 3010359

Schembl15095212

Structural Information

Molecular Formula
C42H51N3O5
SMILES
CC1=CC(=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)COC4=C(C=CC=C4C)C)O
InChI
InChI=1S/C42H51N3O5/c1-28(2)22-37(45-41(48)34-21-12-14-29(3)23-34)42(49)44-36(25-33-19-10-7-11-20-33)38(46)26-35(24-32-17-8-6-9-18-32)43-39(47)27-50-40-30(4)15-13-16-31(40)5/h6-21,23,28,35-38,46H,22,24-27H2,1-5H3,(H,43,47)(H,44,49)(H,45,48)/t35-,36-,37-,38-/m0/s1
InChIKey
FZGGEJYUEVUQIY-ZQWQDMLBSA-N
Compound name
N-[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-3-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

677.3829 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.39018 268.4
[M+Na]+ 700.37212 261.5
[M-H]- 676.37562 275.9
[M+NH4]+ 695.41672 263.6
[M+K]+ 716.34606 259.4
[M+H-H2O]+ 660.38016 255.1
[M+HCOO]- 722.38110 280.2
[M+CH3COO]- 736.39675 284.6
[M+Na-2H]- 698.35757 258.4
[M]+ 677.38235 268.4
[M]- 677.38345 268.4
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

patents stripe