CID 3010358

Schembl8261487

Structural Information

Molecular Formula
C46H53N3O5
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)CC4=CC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C46H53N3O5/c1-31(2)24-41(48-43(51)28-36-22-23-37-20-11-12-21-38(37)25-36)46(53)49-40(27-35-18-9-6-10-19-35)42(50)29-39(26-34-16-7-5-8-17-34)47-44(52)30-54-45-32(3)14-13-15-33(45)4/h5-23,25,31,39-42,50H,24,26-30H2,1-4H3,(H,47,52)(H,48,51)(H,49,53)/t39-,40-,41-,42-/m0/s1
InChIKey
PZOJYSPNPMGFPP-IWWWZYECSA-N
Compound name
(2S)-N-[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]-4-methyl-2-[(2-naphthalen-2-ylacetyl)amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

727.3985 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.40578 276.3
[M+Na]+ 750.38772 268.1
[M-H]- 726.39122 283.4
[M+NH4]+ 745.43232 269.7
[M+K]+ 766.36166 265.6
[M+H-H2O]+ 710.39576 262.2
[M+HCOO]- 772.39670 285.7
[M+CH3COO]- 786.41235 292.8
[M+Na-2H]- 748.37317 268.1
[M]+ 727.39795 275.7
[M]- 727.39905 275.7
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