CID 16729678

Chembl387693

Structural Information

Molecular Formula
C42H53N5O8
SMILES
CC[C@@H](C(=O)O)NC(=O)C1CC(C=C1C(=O)N[C@H](C(=O)N[C@@H](C2CCCCC2)C(=O)NC)C(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H53N5O8/c1-7-31(41(52)53)45-37(48)29-20-27(55-34-23-32(24-14-10-8-11-15-24)44-33-22-26(54-6)18-19-28(33)34)21-30(29)38(49)47-36(42(2,3)4)40(51)46-35(39(50)43-5)25-16-12-9-13-17-25/h8,10-11,14-15,18-19,21-23,25,27,29,31,35-36H,7,9,12-13,16-17,20H2,1-6H3,(H,43,50)(H,45,48)(H,46,51)(H,47,49)(H,52,53)/t27?,29?,31-,35-,36+/m0/s1
InChIKey
PAAKEPLMRQYDRU-BPNQRHPVSA-N
Compound name
(2S)-2-[[2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

755.3894 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 756.39668 266.5
[M+Na]+ 778.37862 271.5
[M-H]- 754.38212 269.4
[M+NH4]+ 773.42322 270.3
[M+K]+ 794.35256 264.6
[M+H-H2O]+ 738.38666 244.1
[M+HCOO]- 800.38760 271.1
[M+CH3COO]- 814.40325 299.8
[M+Na-2H]- 776.36407 292.3
[M]+ 755.38885 302.1
[M]- 755.38995 302.1
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.