CID 5280071

Chembl229689

Structural Information

Molecular Formula
C45H53N5O9S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)[C@]2(C[C@H]2C=C)NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C45H53N5O9S/c1-10-29-25-45(29,41(53)49-60(55,56)32-19-16-27(2)17-20-32)48-39(51)36-23-31(26-50(36)40(52)38(43(3,4)5)47-42(54)59-44(6,7)8)58-37-24-34(28-14-12-11-13-15-28)46-35-22-30(57-9)18-21-33(35)37/h10-22,24,29,31,36,38H,1,23,25-26H2,2-9H3,(H,47,54)(H,48,51)(H,49,53)/t29-,31-,36+,38-,45-/m1/s1
InChIKey
JUAIPMOXLIKGDJ-LGHYYYCLSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylphenyl)sulfonylcarbamoyl]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

839.3564 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.36368 249.2
[M+Na]+ 862.34562 261.9
[M-H]- 838.34912 253.1
[M+NH4]+ 857.39022 254.8
[M+K]+ 878.31956 245.6
[M+H-H2O]+ 822.35366 227.1
[M+HCOO]- 884.35460 256.2
[M+CH3COO]- 898.37025 304.2
[M+Na-2H]- 860.33107 270.9
[M]+ 839.35585 283.5
[M]- 839.35695 283.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.