CID 15959338

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

Structural Information

Molecular Formula
C45H57N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)N(C)C)NC(=O)[C@@H]2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C45H57N5O8/c1-8-28-25-45(28,43(55)56)49-40(52)33-22-30(58-36-24-34(26-15-11-9-12-16-26)46-35-23-29(57-7)19-20-31(35)36)21-32(33)39(51)48-38(44(2,3)4)41(53)47-37(42(54)50(5)6)27-17-13-10-14-18-27/h8-9,11-12,15-16,19-20,23-24,27-28,30,32-33,37-38H,1,10,13-14,17-18,21-22,25H2,2-7H3,(H,47,53)(H,48,51)(H,49,52)(H,55,56)/t28-,30+,32-,33-,37+,38-,45-/m1/s1
InChIKey
BBHRUKPPLNQQMJ-DZBLSNEGSA-N
Compound name
(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(dimethylamino)-2-oxoethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.4207 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.42798 258.1
[M+Na]+ 818.40992 265.9
[M-H]- 794.41342 262.1
[M+NH4]+ 813.45452 262.6
[M+K]+ 834.38386 255.9
[M+H-H2O]+ 778.41796 234.4
[M+HCOO]- 840.41890 263.7
[M+CH3COO]- 854.43455 306.2
[M+Na-2H]- 816.39537 285.8
[M]+ 795.42015 291.9
[M]- 795.42125 291.9
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.