CID 500631

1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3-methylbutanoyl}(2s,4r)-4-(6-nitro-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C34H39N5O9
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)O)OC3=CC(=NC4=C3C=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H39N5O9/c1-19(2)28(36-32(44)48-33(3,4)5)30(41)38-18-22(16-26(38)29(40)37-34(13-14-34)31(42)43)47-27-17-25(20-9-7-6-8-10-20)35-24-12-11-21(39(45)46)15-23(24)27/h6-12,15,17,19,22,26,28H,13-14,16,18H2,1-5H3,(H,36,44)(H,37,40)(H,42,43)/t22-,26+,28+/m1/s1
InChIKey
PNHFXSKYUOEKEC-ZEZZXZOMSA-N
Compound name
1-[[(2S,4R)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-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

661.2748 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.28208 233.5
[M+Na]+ 684.26402 230.9
[M-H]- 660.26752 241.6
[M+NH4]+ 679.30862 227.8
[M+K]+ 700.23796 226.1
[M+H-H2O]+ 644.27206 231.3
[M+HCOO]- 706.27300 243.3
[M+CH3COO]- 720.28865 265.9
[M+Na-2H]- 682.24947 246.4
[M]+ 661.27425 235.7
[M]- 661.27535 235.7
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.