CID 6483666

Chembl372611

Structural Information

Molecular Formula
C38H45N3O4
SMILES
CC(C)(C)CC(=O)N[C@@H](CC1=CC=CC=C1)[C@H](C[C@]2(C(=O)C(=CN2)C3C[C@@H](C4=CC=CC=C34)CC(=O)N)CC5=CC=CC=C5)O
InChI
InChI=1S/C38H45N3O4/c1-37(2,3)23-35(44)41-32(18-25-12-6-4-7-13-25)33(42)22-38(21-26-14-8-5-9-15-26)36(45)31(24-40-38)30-19-27(20-34(39)43)28-16-10-11-17-29(28)30/h4-17,24,27,30,32-33,40,42H,18-23H2,1-3H3,(H2,39,43)(H,41,44)/t27-,30?,32+,33+,38+/m1/s1
InChIKey
UERJPOPCZICSNJ-YWXZACALSA-N
Compound name
N-[(2S,3S)-4-[(2S)-4-[(3R)-3-(2-amino-2-oxoethyl)-2,3-dihydro-1H-inden-1-yl]-2-benzyl-3-oxo-1H-pyrrol-2-yl]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

607.341 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 608.34828 248.4
[M+Na]+ 630.33022 246.3
[M-H]- 606.33372 256.3
[M+NH4]+ 625.37482 252.2
[M+K]+ 646.30416 240.9
[M+H-H2O]+ 590.33826 239.2
[M+HCOO]- 652.33920 258.2
[M+CH3COO]- 666.35485 263.2
[M+Na-2H]- 628.31567 240.9
[M]+ 607.34045 245.1
[M]- 607.34155 245.1
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

No patent data available for this compound.