CID 5278200

1-[[(4r)-1-[(2s)-2-[[(2s)-2-acetamido-2-cyclohexyl-acetyl]amino]-3-methyl-butanoyl]-4-[[2-(3-thienyl)-3-pyridyl]oxy]pyrrolidine-2-carbonyl]amino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H43N5O7S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=C(N=CC=C3)C4=CSC=C4)NC(=O)[C@H](C5CCCCC5)NC(=O)C
InChI
InChI=1S/C33H43N5O7S/c1-19(2)26(36-30(41)28(35-20(3)39)21-8-5-4-6-9-21)31(42)38-17-23(16-24(38)29(40)37-33(12-13-33)32(43)44)45-25-10-7-14-34-27(25)22-11-15-46-18-22/h7,10-11,14-15,18-19,21,23-24,26,28H,4-6,8-9,12-13,16-17H2,1-3H3,(H,35,39)(H,36,41)(H,37,40)(H,43,44)/t23-,24?,26+,28+/m1/s1
InChIKey
GSFCAKGWWWMDNL-HZJDJYHTSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-thiophen-3-ylpyridin-3-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.2883 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.29558 227.8
[M+Na]+ 676.27752 222.8
[M-H]- 652.28102 237.0
[M+NH4]+ 671.32212 224.0
[M+K]+ 692.25146 222.1
[M+H-H2O]+ 636.28556 223.5
[M+HCOO]- 698.28650 232.7
[M+CH3COO]- 712.30215 269.7
[M+Na-2H]- 674.26297 220.2
[M]+ 653.28775 228.5
[M]- 653.28885 228.5
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.