CID 455881

Chembl81517

Structural Information

Molecular Formula
C30H40N4O3
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)O
InChI
InChI=1S/C30H40N4O3/c1-20(2)26-18-31-29(33-26)24(15-22-11-7-5-8-12-22)17-27(36)25(16-23-13-9-6-10-14-23)34-30(37)28(21(3)4)32-19-35/h5-14,18-21,24-25,27-28,36H,15-17H2,1-4H3,(H,31,33)(H,32,35)(H,34,37)/t24-,25+,27+,28+/m1/s1
InChIKey
PVKWUUQJFDBKJZ-KNZVSNRJSA-N
Compound name
(2S)-2-formamido-N-[(2S,3S,5R)-3-hydroxy-1,6-diphenyl-5-(5-propan-2-yl-1H-imidazol-2-yl)hexan-2-yl]-3-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.31003 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.31731 225.8
[M+Na]+ 527.29925 222.3
[M-H]- 503.30275 228.6
[M+NH4]+ 522.34385 227.8
[M+K]+ 543.27319 218.3
[M+H-H2O]+ 487.30729 214.7
[M+HCOO]- 549.30823 237.3
[M+CH3COO]- 563.32388 246.8
[M+Na-2H]- 525.28470 218.1
[M]+ 504.30948 223.5
[M]- 504.31058 223.5
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.