CID 5278204

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

Structural Information

Molecular Formula
C29H41N5O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](CC1C(=O)NC2(CC2)C(=O)O)OC3=CC=NC=C3)NC(=O)[C@H](C4CCCCC4)NC(=O)C
InChI
InChI=1S/C29H41N5O7/c1-17(2)23(32-26(37)24(31-18(3)35)19-7-5-4-6-8-19)27(38)34-16-21(41-20-9-13-30-14-10-20)15-22(34)25(36)33-29(11-12-29)28(39)40/h9-10,13-14,17,19,21-24H,4-8,11-12,15-16H2,1-3H3,(H,31,35)(H,32,37)(H,33,36)(H,39,40)/t21-,22?,23+,24+/m1/s1
InChIKey
OYZVKKCIJSEMJO-UMAJQQTDSA-N
Compound name
1-[[(4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-pyridin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

571.3006 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 572.30788 220.0
[M+Na]+ 594.28982 216.0
[M-H]- 570.29332 226.4
[M+NH4]+ 589.33442 217.3
[M+K]+ 610.26376 215.3
[M+H-H2O]+ 554.29786 213.6
[M+HCOO]- 616.29880 228.7
[M+CH3COO]- 630.31445 259.1
[M+Na-2H]- 592.27527 212.8
[M]+ 571.30005 217.7
[M]- 571.30115 217.7
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.