CID 15959337

Chembl228198

Structural Information

Molecular Formula
C44H55N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](C1CCCCC1)C(=O)NC)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/C44H55N5O8/c1-7-27-24-44(27,42(54)55)49-39(51)32-21-29(57-35-23-33(25-14-10-8-11-15-25)46-34-22-28(56-6)18-19-30(34)35)20-31(32)38(50)48-37(43(2,3)4)41(53)47-36(40(52)45-5)26-16-12-9-13-17-26/h7-8,10-11,14-15,18-19,22-23,26-27,29,31-32,36-37H,1,9,12-13,16-17,20-21,24H2,2-6H3,(H,45,52)(H,47,53)(H,48,50)(H,49,51)(H,54,55)/t27-,29+,31-,32-,36+,37-,44-/m1/s1
InChIKey
XXQJZBUVSVHCQS-MZTAKCQMSA-N
Compound name
(1R,2S)-1-[[(1R,2R,4S)-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)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

13
Patents

781.4051 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.41238 253.9
[M+Na]+ 804.39432 261.7
[M-H]- 780.39782 257.0
[M+NH4]+ 799.43892 258.1
[M+K]+ 820.36826 252.7
[M+H-H2O]+ 764.40236 230.3
[M+HCOO]- 826.40330 259.3
[M+CH3COO]- 840.41895 301.6
[M+Na-2H]- 802.37977 280.9
[M]+ 781.40455 285.4
[M]- 781.40565 285.4
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

patents stripe