CID 3008406

Chembl82642

Structural Information

Molecular Formula
C39H47N5O7
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OC3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5)NC(=O)[C@H](C6CCCCC6)NC(=O)C
InChI
InChI=1S/C39H47N5O7/c1-23(2)33(42-36(47)34(40-24(3)45)26-14-8-5-9-15-26)37(48)44-22-27(20-31(44)35(46)43-39(18-19-39)38(49)50)51-32-21-30(25-12-6-4-7-13-25)41-29-17-11-10-16-28(29)32/h4,6-7,10-13,16-17,21,23,26-27,31,33-34H,5,8-9,14-15,18-20,22H2,1-3H3,(H,40,45)(H,42,47)(H,43,46)(H,49,50)/t27-,31+,33+,34+/m1/s1
InChIKey
XYKWYUBQHGYYKO-SAMUMNIESA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-[[(2S)-2-acetamido-2-cyclohexylacetyl]amino]-3-methylbutanoyl]-4-(2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

697.34753 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35481 240.8
[M+Na]+ 720.33675 235.3
[M-H]- 696.34025 249.6
[M+NH4]+ 715.38135 233.2
[M+K]+ 736.31069 234.3
[M+H-H2O]+ 680.34479 233.3
[M+HCOO]- 742.34573 246.6
[M+CH3COO]- 756.36138 282.6
[M+Na-2H]- 718.32220 233.9
[M]+ 697.34698 238.5
[M]- 697.34808 238.5
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.