CID 16729690

Chembl375959

Structural Information

Molecular Formula
C46H54N6O8
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NNC(=O)CC3=CC=CC=C3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C46H54N6O8/c1-9-30-26-46(30,42(56)51-50-38(53)22-28-16-12-10-13-17-28)49-40(54)36-24-32(27-52(36)41(55)39(44(2,3)4)48-43(57)60-45(5,6)7)59-37-25-34(29-18-14-11-15-19-29)47-35-23-31(58-8)20-21-33(35)37/h9-21,23,25,30,32,36,39H,1,22,24,26-27H2,2-8H3,(H,48,57)(H,49,54)(H,50,53)(H,51,56)/t30-,32-,36+,39-,46-/m1/s1
InChIKey
CRCKOOMSGJXGAF-MSRBFALISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[[(2-phenylacetyl)amino]carbamoyl]cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

818.4003 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 819.40758 253.5
[M+Na]+ 841.38952 263.4
[M-H]- 817.39302 256.3
[M+NH4]+ 836.43412 258.1
[M+K]+ 857.36346 250.4
[M+H-H2O]+ 801.39756 229.6
[M+HCOO]- 863.39850 259.3
[M+CH3COO]- 877.41415 305.8
[M+Na-2H]- 839.37497 277.1
[M]+ 818.39975 286.7
[M]- 818.40085 286.7
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.