CID 86575747

(1r,2s)-1-[[(2s,4r)-1-[(4r)-5,5-dimethylthiazolidine-4-carbonyl]-4-[[7-(hydroxymethyl)-2-phenyl-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H36N4O6S
SMILES
CC1([C@H](NCS1)C(=O)N2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)CO)C6=CC=CC=C6)C
InChI
InChI=1S/C33H36N4O6S/c1-4-21-15-33(21,31(41)42)36-29(39)26-13-22(16-37(26)30(40)28-32(2,3)44-18-34-28)43-27-14-24(20-8-6-5-7-9-20)35-25-12-19(17-38)10-11-23(25)27/h4-12,14,21-22,26,28,34,38H,1,13,15-18H2,2-3H3,(H,36,39)(H,41,42)/t21-,22-,26+,28-,33-/m1/s1
InChIKey
BZGAKVRYUVMXRX-CNWCENRYSA-N
Compound name
(1R,2S)-1-[[(2S,4R)-1-[(4R)-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]-4-[7-(hydroxymethyl)-2-phenylquinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.23553 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.24281 230.9
[M+Na]+ 639.22475 234.4
[M-H]- 615.22825 238.9
[M+NH4]+ 634.26935 230.5
[M+K]+ 655.19869 228.9
[M+H-H2O]+ 599.23279 226.2
[M+HCOO]- 661.23373 234.3
[M+CH3COO]- 675.24938 234.2
[M+Na-2H]- 637.21020 225.0
[M]+ 616.23498 233.9
[M]- 616.23608 233.9
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.