CID 500644

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-naphthyloxypyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H43N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C34H43N3O7/c1-5-23-19-34(23,31(40)41)36-29(38)26-18-24(43-27-17-11-15-21-12-9-10-16-25(21)27)20-37(26)30(39)28(22-13-7-6-8-14-22)35-32(42)44-33(2,3)4/h5,9-12,15-17,22-24,26,28H,1,6-8,13-14,18-20H2,2-4H3,(H,35,42)(H,36,38)(H,40,41)/t23-,24+,26-,28-,34?/m0/s1
InChIKey
QBDOXRUCHQZZLA-FLICGIGGSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-naphthalen-1-yloxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.3101 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.31738 231.4
[M+Na]+ 628.29932 229.6
[M-H]- 604.30282 239.4
[M+NH4]+ 623.34392 230.1
[M+K]+ 644.27326 227.2
[M+H-H2O]+ 588.30736 225.3
[M+HCOO]- 650.30830 238.7
[M+CH3COO]- 664.32395 262.8
[M+Na-2H]- 626.28477 226.5
[M]+ 605.30955 231.1
[M]- 605.31065 231.1
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.