CID 6539221

Chembl112598

Structural Information

Molecular Formula
C32H45BrN6O7
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)C[C@@H]([C@H](COCC1=CC=C(C=C1)Br)NC(=O)[C@H](C(C)C)NC(=O)C2=CC=CC=N2)O
InChI
InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
InChIKey
QXHNYZQKWOKULQ-QPGFMSSHSA-N
Compound name
N-[(2S)-1-[[(2S,3S)-5-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-[(4-bromophenyl)methoxy]-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

704.2533 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.26058 238.8
[M+Na]+ 727.24252 229.3
[M+NH4]+ 722.28712 270.6
[M+K]+ 743.21646 271.5
[M-H]- 703.24602 274.1
[M+Na-2H]- 725.22797 234.1
[M]+ 704.25275 268.3
[M]- 704.25385 268.3
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