CID 500630

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

Structural Information

Molecular Formula
C33H40Cl3N3O7
SMILES
CC(C)(C(Cl)(Cl)Cl)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/C33H40Cl3N3O7/c1-31(2,33(34,35)36)46-30(44)37-26(21-10-4-3-5-11-21)28(41)39-18-23(17-25(39)27(40)38-32(15-16-32)29(42)43)45-19-22-13-8-12-20-9-6-7-14-24(20)22/h6-9,12-14,21,23,25-26H,3-5,10-11,15-19H2,1-2H3,(H,37,44)(H,38,40)(H,42,43)/t23-,25+,26+/m1/s1
InChIKey
FWKCAPHZZRUNPI-AFESJLNVSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(1,1,1-trichloro-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

695.1932 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.20048 231.0
[M+Na]+ 718.18242 229.8
[M-H]- 694.18592 237.6
[M+NH4]+ 713.22702 228.8
[M+K]+ 734.15636 227.3
[M+H-H2O]+ 678.19046 227.3
[M+HCOO]- 740.19140 224.6
[M+CH3COO]- 754.20705 267.7
[M+Na-2H]- 716.16787 228.4
[M]+ 695.19265 235.5
[M]- 695.19375 235.5
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.