CID 3010361

Schembl8261486

Structural Information

Molecular Formula
C43H50N4O5
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)C4=CC5=CC=CC=C5N4)O
InChI
InChI=1S/C43H50N4O5/c1-28(2)22-37(47-43(51)38-25-33-20-11-12-21-35(33)45-38)42(50)46-36(24-32-18-9-6-10-19-32)39(48)26-34(23-31-16-7-5-8-17-31)44-40(49)27-52-41-29(3)14-13-15-30(41)4/h5-21,25,28,34,36-37,39,45,48H,22-24,26-27H2,1-4H3,(H,44,49)(H,46,50)(H,47,51)/t34-,36-,37-,39-/m0/s1
InChIKey
QNSISEPALJWSGA-GIDJLZFMSA-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]-1H-indole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

702.3781 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.38538 266.6
[M+Na]+ 725.36732 259.9
[M-H]- 701.37082 273.6
[M+NH4]+ 720.41192 261.4
[M+K]+ 741.34126 257.1
[M+H-H2O]+ 685.37536 254.3
[M+HCOO]- 747.37630 277.1
[M+CH3COO]- 761.39195 284.9
[M+Na-2H]- 723.35277 258.7
[M]+ 702.37755 266.7
[M]- 702.37865 266.7
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