CID 500632

1-({1-[(2s)-2-(acetylamino)-2-cyclohexylacetyl](2s,4r)-4-(6-nitro-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H37N5O8
SMILES
CC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(CC3)C(=O)O)OC4=CC(=NC5=C4C=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6
InChI
InChI=1S/C34H37N5O8/c1-20(40)35-30(22-10-6-3-7-11-22)32(42)38-19-24(17-28(38)31(41)37-34(14-15-34)33(43)44)47-29-18-27(21-8-4-2-5-9-21)36-26-13-12-23(39(45)46)16-25(26)29/h2,4-5,8-9,12-13,16,18,22,24,28,30H,3,6-7,10-11,14-15,17,19H2,1H3,(H,35,40)(H,37,41)(H,43,44)/t24-,28+,30+/m1/s1
InChIKey
FCRSITIZUMHMFK-HZXVKSMZSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-acetamido-2-cyclohexylacetyl]-4-(6-nitro-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

643.2642 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.27148 226.8
[M+Na]+ 666.25342 222.6
[M-H]- 642.25692 236.3
[M+NH4]+ 661.29802 220.7
[M+K]+ 682.22736 216.3
[M+H-H2O]+ 626.26146 222.4
[M+HCOO]- 688.26240 235.8
[M+CH3COO]- 702.27805 262.3
[M+Na-2H]- 664.23887 226.0
[M]+ 643.26365 222.4
[M]- 643.26475 222.4
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.