CID 500629

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

Structural Information

Molecular Formula
C37H43N5O9
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)OC4=CC(=NC5=C4C=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6
InChI
InChI=1S/C37H43N5O9/c1-36(2,3)51-35(47)39-31(23-12-8-5-9-13-23)33(44)41-21-25(19-29(41)32(43)40-37(16-17-37)34(45)46)50-30-20-28(22-10-6-4-7-11-22)38-27-15-14-24(42(48)49)18-26(27)30/h4,6-7,10-11,14-15,18,20,23,25,29,31H,5,8-9,12-13,16-17,19,21H2,1-3H3,(H,39,47)(H,40,43)(H,45,46)/t25-,29+,31+/m1/s1
InChIKey
IKVZBONQQRRKHK-IDTFQEBLSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-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

701.3061 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.31338 237.1
[M+Na]+ 724.29532 231.4
[M-H]- 700.29882 246.2
[M+NH4]+ 719.33992 228.8
[M+K]+ 740.26926 226.8
[M+H-H2O]+ 684.30336 233.5
[M+HCOO]- 746.30430 243.7
[M+CH3COO]- 760.31995 271.2
[M+Na-2H]- 722.28077 253.5
[M]+ 701.30555 234.3
[M]- 701.30665 234.3
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.