CID 5280079

Tert-butyl n-[(1s)-1-[(2s,4r)-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]-2-[[(1r,2s)-1-[(3-nitrophenyl)sulfonylcarbamoyl]-2-vinyl-cyclopropyl]carbamoyl]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C44H50N6O11S
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)NS(=O)(=O)C3=CC=CC(=C3)[N+](=O)[O-])OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C44H50N6O11S/c1-9-27-24-44(27,40(53)48-62(57,58)31-17-13-16-28(20-31)50(55)56)47-38(51)35-22-30(25-49(35)39(52)37(42(2,3)4)46-41(54)61-43(5,6)7)60-36-23-33(26-14-11-10-12-15-26)45-34-21-29(59-8)18-19-32(34)36/h9-21,23,27,30,35,37H,1,22,24-25H2,2-8H3,(H,46,54)(H,47,51)(H,48,53)/t27-,30-,35+,37-,44-/m1/s1
InChIKey
GDFHQPLWWRFSQR-KZGMIUIPSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-2-ethenyl-1-[(3-nitrophenyl)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

0
References

0
Patents

870.3258 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.33308 240.0
[M+Na]+ 893.31502 251.9
[M-H]- 869.31852 246.0
[M+NH4]+ 888.35962 247.0
[M+K]+ 909.28896 237.8
[M+H-H2O]+ 853.32306 220.0
[M+HCOO]- 915.32400 248.5
[M+CH3COO]- 929.33965 299.8
[M+Na-2H]- 891.30047 271.9
[M]+ 870.32525 286.7
[M]- 870.32635 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.