CID 15959334

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

Structural Information

Molecular Formula
C42H55N5O8
SMILES
CCC[C@@H](C(=O)O)NC(=O)[C@@H]1C[C@H](C[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C2CCCCC2)C(=O)NC)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C42H55N5O8/c1-6-13-32(42(52)53)45-38(48)30-20-28(55-35-23-33(25-14-9-7-10-15-25)44-34-22-27(54-5)18-19-29(34)35)21-31(30)39(49)46-36(24(2)3)41(51)47-37(40(50)43-4)26-16-11-8-12-17-26/h7,9-10,14-15,18-19,22-24,26,28,30-32,36-37H,6,8,11-13,16-17,20-21H2,1-5H3,(H,43,50)(H,45,48)(H,46,49)(H,47,51)(H,52,53)/t28-,30-,31-,32+,36+,37+/m1/s1
InChIKey
VCSQQCAPRLPEFK-FZNINIPZSA-N
Compound name
(2S)-2-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]amino]-3-methyl-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

757.4051 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.41238 271.0
[M+Na]+ 780.39432 274.6
[M-H]- 756.39782 273.5
[M+NH4]+ 775.43892 274.3
[M+K]+ 796.36826 269.0
[M+H-H2O]+ 740.40236 248.5
[M+HCOO]- 802.40330 275.1
[M+CH3COO]- 816.41895 301.3
[M+Na-2H]- 778.37977 297.5
[M]+ 757.40455 306.8
[M]- 757.40565 306.8
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.