CID 500604

2-acetamido-2-cyclohexyl-n-[(1s)-2-methyl-1-[(2s,4r)-2-[[[2-oxo-2-[[(1s)-1-phenylethyl]amino]acetyl]-propyl-amino]carbamoyl]-4-phenethyl-pyrrolidine-1-carbonyl]propyl]acetamide

Structural Information

Molecular Formula
C41H58N6O6
SMILES
CCCN(C(=O)C(=O)N[C@@H](C)C1=CC=CC=C1)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)C)NC(=O)C(C3CCCCC3)NC(=O)C)CCC4=CC=CC=C4
InChI
InChI=1S/C41H58N6O6/c1-6-24-47(41(53)39(51)42-28(4)32-18-12-8-13-19-32)45-37(49)34-25-31(23-22-30-16-10-7-11-17-30)26-46(34)40(52)35(27(2)3)44-38(50)36(43-29(5)48)33-20-14-9-15-21-33/h7-8,10-13,16-19,27-28,31,33-36H,6,9,14-15,20-26H2,1-5H3,(H,42,51)(H,43,48)(H,44,50)(H,45,49)/t28-,31+,34-,35-,36?/m0/s1
InChIKey
PXFPMYPJPSYCOW-HGVHHOHFSA-N
Compound name
2-acetamido-2-cyclohexyl-N-[(2S)-3-methyl-1-oxo-1-[(2S,4R)-2-[[[2-oxo-2-[[(1S)-1-phenylethyl]amino]acetyl]-propylamino]carbamoyl]-4-(2-phenylethyl)pyrrolidin-1-yl]butan-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

730.4418 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.44908 269.4
[M+Na]+ 753.43102 256.7
[M-H]- 729.43452 277.2
[M+NH4]+ 748.47562 263.5
[M+K]+ 769.40496 259.3
[M+H-H2O]+ 713.43906 258.1
[M+HCOO]- 775.44000 277.8
[M+CH3COO]- 789.45565 299.1
[M+Na-2H]- 751.41647 255.9
[M]+ 730.44125 263.6
[M]- 730.44235 263.6
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.