CID 500624

1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-2-cyclohexylacetyl}(2s,4r)-4-(naphthylmethoxy)pyrrolidin-2-yl)carbonylamino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C33H43N3O7
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C(=O)O)OCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C33H43N3O7/c1-32(2,3)43-31(41)34-27(22-11-5-4-6-12-22)29(38)36-19-24(18-26(36)28(37)35-33(16-17-33)30(39)40)42-20-23-14-9-13-21-10-7-8-15-25(21)23/h7-10,13-15,22,24,26-27H,4-6,11-12,16-20H2,1-3H3,(H,34,41)(H,35,37)(H,39,40)/t24-,26+,27+/m1/s1
InChIKey
YPMIBCXISHQGCG-STXQHDJLSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-4-(naphthalen-1-ylmethoxy)pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.3101 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.31738 227.8
[M+Na]+ 616.29932 225.3
[M-H]- 592.30282 235.6
[M+NH4]+ 611.34392 226.7
[M+K]+ 632.27326 223.6
[M+H-H2O]+ 576.30736 221.4
[M+HCOO]- 638.30830 235.3
[M+CH3COO]- 652.32395 259.3
[M+Na-2H]- 614.28477 223.8
[M]+ 593.30955 227.3
[M]- 593.31065 227.3
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.