CID 16729682

Chembl228182

Structural Information

Molecular Formula
C45H55N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N(C)[C@@H](C1CCCCC1)C(=O)NC)NC(=O)C2=CC(CC2C(=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/C45H55N5O8/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)47-35-23-29(57-7)19-20-31(35)36)21-32(33)39(51)48-38(44(2,3)4)42(54)50(6)37(41(53)46-5)27-17-13-10-14-18-27/h8-9,11-12,15-16,19-21,23-24,27-28,30,33,37-38H,1,10,13-14,17-18,22,25H2,2-7H3,(H,46,53)(H,48,51)(H,49,52)(H,55,56)/t28-,30?,33?,37+,38-,45-/m1/s1
InChIKey
UOUWOQCWONCJGK-BAWMXCJASA-N
Compound name
(1R,2S)-1-[[2-[[(2S)-1-[[(1S)-1-cyclohexyl-2-(methylamino)-2-oxoethyl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopent-2-ene-1-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

793.4051 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.41238 256.7
[M+Na]+ 816.39432 265.1
[M-H]- 792.39782 261.2
[M+NH4]+ 811.43892 261.6
[M+K]+ 832.36826 254.7
[M+H-H2O]+ 776.40236 233.1
[M+HCOO]- 838.40330 262.7
[M+CH3COO]- 852.41895 305.6
[M+Na-2H]- 814.37977 284.4
[M]+ 793.40455 292.0
[M]- 793.40565 292.0
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.