CID 455878

Chembl430437

Structural Information

Molecular Formula
C34H48N4O4
SMILES
CC(C)C1=CN=C(N1)[C@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H48N4O4/c1-22(2)28-21-35-31(36-28)26(18-24-14-10-8-11-15-24)20-29(39)27(19-25-16-12-9-13-17-25)37-32(40)30(23(3)4)38-33(41)42-34(5,6)7/h8-17,21-23,26-27,29-30,39H,18-20H2,1-7H3,(H,35,36)(H,37,40)(H,38,41)/t26-,27+,29+,30+/m1/s1
InChIKey
ZYHQCENPVBLQDA-QMGVEFKFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.36755 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.37483 242.2
[M+Na]+ 599.35677 237.1
[M-H]- 575.36027 245.0
[M+NH4]+ 594.40137 241.5
[M+K]+ 615.33071 235.0
[M+H-H2O]+ 559.36481 231.9
[M+HCOO]- 621.36575 250.3
[M+CH3COO]- 635.38140 259.5
[M+Na-2H]- 597.34222 233.6
[M]+ 576.36700 241.5
[M]- 576.36810 241.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.