CID 16729695

Chembl387963

Structural Information

Molecular Formula
C41H48N6O7S
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)NC3=NC=CS3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C41H48N6O7S/c1-9-25-22-41(25,36(50)45-37-42-17-18-55-37)46-34(48)31-20-27(23-47(31)35(49)33(39(2,3)4)44-38(51)54-40(5,6)7)53-32-21-29(24-13-11-10-12-14-24)43-30-19-26(52-8)15-16-28(30)32/h9-19,21,25,27,31,33H,1,20,22-23H2,2-8H3,(H,44,51)(H,46,48)(H,42,45,50)/t25-,27-,31+,33-,41-/m1/s1
InChIKey
KQQFWELEKABYHG-VRCJSJHISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-(1,3-thiazol-2-ylcarbamoyl)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

768.3305 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.33778 261.7
[M+Na]+ 791.31972 260.9
[M-H]- 767.32322 273.0
[M+NH4]+ 786.36432 254.6
[M+K]+ 807.29366 259.0
[M+H-H2O]+ 751.32776 256.6
[M+HCOO]- 813.32870 268.4
[M+CH3COO]- 827.34435 290.6
[M+Na-2H]- 789.30517 254.9
[M]+ 768.32995 271.2
[M]- 768.33105 271.2
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.