CID 16729691

Chembl389932

Structural Information

Molecular Formula
C45H53N5O8S
SMILES
CC1=CC=C(C=C1)S(=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/C45H53N5O8S/c1-10-29-25-45(29,41(53)49-59(55)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)58-44(6,7)8)57-37-24-34(28-14-12-11-13-15-28)46-35-22-30(56-9)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-,59?/m1/s1
InChIKey
YJZVADGUMYQCTH-XCCJOURPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(4-methylphenyl)sulfinylcarbamoyl]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

1
References

0
Patents

823.3615 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 824.36878 250.4
[M+Na]+ 846.35072 262.9
[M-H]- 822.35422 254.5
[M+NH4]+ 841.39532 256.2
[M+K]+ 862.32466 247.3
[M+H-H2O]+ 806.35876 263.5
[M+HCOO]- 868.35970 257.5
[M+CH3COO]- 882.37535 303.2
[M+Na-2H]- 844.33617 273.3
[M]+ 823.36095 287.6
[M]- 823.36205 287.6
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.