CID 500687

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

Structural Information

Molecular Formula
C34H44N4O8
SMILES
CC(C)(C)OC(=O)N[C@@H](C(C1CCCCC1)O)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC=NC5=CC=CC=C54
InChI
InChI=1S/C34H44N4O8/c1-5-21-18-34(21,31(42)43)37-29(40)25-17-22(45-26-15-16-35-24-14-10-9-13-23(24)26)19-38(25)30(41)27(36-32(44)46-33(2,3)4)28(39)20-11-7-6-8-12-20/h5,9-10,13-16,20-22,25,27-28,39H,1,6-8,11-12,17-19H2,2-4H3,(H,36,44)(H,37,40)(H,42,43)/t21-,22+,25-,27-,28?,34?/m0/s1
InChIKey
AYKPZWHECWANFY-KEZKFPDHSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3-cyclohexyl-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-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

636.3159 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.32318 235.1
[M+Na]+ 659.30512 232.1
[M-H]- 635.30862 240.7
[M+NH4]+ 654.34972 230.5
[M+K]+ 675.27906 230.4
[M+H-H2O]+ 619.31316 229.3
[M+HCOO]- 681.31410 239.1
[M+CH3COO]- 695.32975 266.6
[M+Na-2H]- 657.29057 230.0
[M]+ 636.31535 234.6
[M]- 636.31645 234.6
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.