CID 500678

(2r)-1-[((2s,4r)-1-{2-[(tert-butoxy)carbonylamino]acetyl}-4-(4-quinolyloxy)pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C27H32N4O7
SMILES
CC(C)(C)OC(=O)NCC(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC=NC4=CC=CC=C43
InChI
InChI=1S/C27H32N4O7/c1-5-16-13-27(16,24(34)35)30-23(33)20-12-17(37-21-10-11-28-19-9-7-6-8-18(19)21)15-31(20)22(32)14-29-25(36)38-26(2,3)4/h5-11,16-17,20H,1,12-15H2,2-4H3,(H,29,36)(H,30,33)(H,34,35)/t16-,17+,20-,27?/m0/s1
InChIKey
BTCDCNQBFDZSKO-UALVTYQZSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

524.2271 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.23438 220.2
[M+Na]+ 547.21632 223.5
[M-H]- 523.21982 226.3
[M+NH4]+ 542.26092 221.7
[M+K]+ 563.19026 219.8
[M+H-H2O]+ 507.22436 214.0
[M+HCOO]- 569.22530 232.3
[M+CH3COO]- 583.24095 247.6
[M+Na-2H]- 545.20177 218.9
[M]+ 524.22655 225.0
[M]- 524.22765 225.0
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.