CID 15959336

(2s)-2-[[(1r,2r,4s)-2-[[(1s)-1-[[(1s)-1-cyclohexyl-2-methoxy-2-oxo-ethyl]carbamoyl]-2,2-dimethyl-propyl]carbamoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]cyclopentanecarbonyl]amino]pentanoic acid

Structural Information

Molecular Formula
C43H56N4O9
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C2CCCCC2)C(=O)OC)C(C)(C)C)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C43H56N4O9/c1-7-14-32(41(51)52)45-38(48)30-21-28(56-35-24-33(25-15-10-8-11-16-25)44-34-23-27(54-5)19-20-29(34)35)22-31(30)39(49)47-37(43(2,3)4)40(50)46-36(42(53)55-6)26-17-12-9-13-18-26/h8,10-11,15-16,19-20,23-24,26,28,30-32,36-37H,7,9,12-14,17-18,21-22H2,1-6H3,(H,45,48)(H,46,50)(H,47,49)(H,51,52)/t28-,30-,31-,32+,36+,37-/m1/s1
InChIKey
WVCGVTHHVBFQHU-BFSFELJHSA-N
Compound name
(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

772.4047 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.41198 269.1
[M+Na]+ 795.39392 273.7
[M-H]- 771.39742 271.8
[M+NH4]+ 790.43852 272.4
[M+K]+ 811.36786 265.8
[M+H-H2O]+ 755.40196 246.8
[M+HCOO]- 817.40290 273.3
[M+CH3COO]- 831.41855 299.6
[M+Na-2H]- 793.37937 293.0
[M]+ 772.40415 301.1
[M]- 772.40525 301.1
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.