CID 507714

4-[2-[[(2s)-2-[[(2s)-2-[[2-[(3-carboxyphenyl)methyl]-3,4-dihydro-1h-quinoline-2-carbonyl]amino]-4-methyl-pentanoyl]amino]-4,4-difluoro-butanoyl]amino]ethyl]-3-chloro-benzoic acid

Structural Information

Molecular Formula
C37H41ClF2N4O7
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(F)F)C(=O)NCCC1=C(C=C(C=C1)C(=O)O)Cl)NC(=O)C2(CCC3=CC=CC=C3N2)CC4=CC(=CC=C4)C(=O)O
InChI
InChI=1S/C37H41ClF2N4O7/c1-21(2)16-29(33(46)42-30(19-31(39)40)32(45)41-15-13-23-10-11-26(35(49)50)18-27(23)38)43-36(51)37(14-12-24-7-3-4-9-28(24)44-37)20-22-6-5-8-25(17-22)34(47)48/h3-11,17-18,21,29-31,44H,12-16,19-20H2,1-2H3,(H,41,45)(H,42,46)(H,43,51)(H,47,48)(H,49,50)/t29-,30-,37?/m0/s1
InChIKey
MWNCTZKWZHSVNR-KLCUDZNTSA-N
Compound name
4-[2-[[(2S)-2-[[(2S)-2-[[2-[(3-carboxyphenyl)methyl]-3,4-dihydro-1H-quinoline-2-carbonyl]amino]-4-methylpentanoyl]amino]-4,4-difluorobutanoyl]amino]ethyl]-3-chlorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

726.2632 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.27048 258.4
[M+Na]+ 749.25242 254.2
[M-H]- 725.25592 258.3
[M+NH4]+ 744.29702 253.6
[M+K]+ 765.22636 252.2
[M+H-H2O]+ 709.26046 248.3
[M+HCOO]- 771.26140 257.8
[M+CH3COO]- 785.27705 285.7
[M+Na-2H]- 747.23787 250.1
[M]+ 726.26265 256.3
[M]- 726.26375 256.3
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.