CID 3010366

Schembl15095215

Structural Information

Molecular Formula
C44H50ClN3O6
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=CCOC5=C4C=C(C=C5)Cl)O
InChI
InChI=1S/C44H50ClN3O6/c1-28(2)22-38(48-43(51)35-20-21-53-40-19-18-33(45)25-36(35)40)44(52)47-37(24-32-16-9-6-10-17-32)39(49)26-34(23-31-14-7-5-8-15-31)46-41(50)27-54-42-29(3)12-11-13-30(42)4/h5-20,25,28,34,37-39,49H,21-24,26-27H2,1-4H3,(H,46,50)(H,47,52)(H,48,51)/t34-,37-,38-,39-/m0/s1
InChIKey
OQBDTRDUCYMLEO-RIPFCACWSA-N
Compound name
6-chloro-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]-2H-chromene-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

751.3388 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 752.34608 279.7
[M+Na]+ 774.32802 273.6
[M-H]- 750.33152 288.3
[M+NH4]+ 769.37262 272.5
[M+K]+ 790.30196 272.5
[M+H-H2O]+ 734.33606 267.1
[M+HCOO]- 796.33700 284.1
[M+CH3COO]- 810.35265 295.0
[M+Na-2H]- 772.31347 271.4
[M]+ 751.33825 283.4
[M]- 751.33935 283.4
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