CID 500839

(2r)-1-({1-[(2s)-2-({[2-(acetylamino)-4-methyl(1,3-thiazol-5-yl)]sulfonyl}amino)-3,3-dimethylbutanoyl](2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H44N6O9S2
SMILES
CC1=C(SC(=N1)NC(=O)C)S(=O)(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(C)(C)C
InChI
InChI=1S/C39H44N6O9S2/c1-8-24-19-39(24,36(49)50)43-33(47)30-17-26(54-31-18-28(23-12-10-9-11-13-23)42-29-16-25(53-7)14-15-27(29)31)20-45(30)34(48)32(38(4,5)6)44-56(51,52)35-21(2)40-37(55-35)41-22(3)46/h8-16,18,24,26,30,32,44H,1,17,19-20H2,2-7H3,(H,43,47)(H,49,50)(H,40,41,46)/t24-,26+,30-,32+,39?/m0/s1
InChIKey
FPEWKAIHBARMAV-NXAPKZNWSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[(2-acetamido-4-methyl-1,3-thiazol-5-yl)sulfonylamino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

804.2611 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.26838 237.4
[M+Na]+ 827.25032 251.5
[M-H]- 803.25382 241.0
[M+NH4]+ 822.29492 243.7
[M+K]+ 843.22426 238.5
[M+H-H2O]+ 787.25836 217.5
[M+HCOO]- 849.25930 245.1
[M+CH3COO]- 863.27495 293.7
[M+Na-2H]- 825.23577 253.9
[M]+ 804.26055 274.4
[M]- 804.26165 274.4
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.