CID 500683

(2r)-1-[(1-{(2r)-3-[(acetylamino)methylthio]-2-[(tert-butoxy)carbonylamino]-3-methylbutanoyl}(2s,4r)-4-(4-quinolyloxy)pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H43N5O8S
SMILES
CC(=O)NCSC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC=NC4=CC=CC=C43)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H43N5O8S/c1-8-20-16-33(20,29(42)43)37-27(40)24-15-21(45-25-13-14-34-23-12-10-9-11-22(23)25)17-38(24)28(41)26(36-30(44)46-31(3,4)5)32(6,7)47-18-35-19(2)39/h8-14,20-21,24,26H,1,15-18H2,2-7H3,(H,35,39)(H,36,44)(H,37,40)(H,42,43)/t20-,21+,24-,26+,33?/m0/s1
InChIKey
OQPDUKRBGAKVSX-NPKNHMFKSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2R)-3-(acetamidomethylsulfanyl)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-4-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.28326 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.29054 241.8
[M+Na]+ 692.27248 239.8
[M-H]- 668.27598 245.9
[M+NH4]+ 687.31708 237.5
[M+K]+ 708.24642 238.1
[M+H-H2O]+ 652.28052 237.9
[M+HCOO]- 714.28146 245.4
[M+CH3COO]- 728.29711 274.6
[M+Na-2H]- 690.25793 241.4
[M]+ 669.28271 249.5
[M]- 669.28381 249.5
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.