CID 500643

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

Structural Information

Molecular Formula
C39H45N5O9
SMILES
CC(C)(C)OC(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=C(C=C5)[N+](=O)[O-])C6=CC=CC=C6
InChI
InChI=1S/C39H45N5O9/c1-5-25-21-39(25,36(47)48)42-34(45)31-19-27(22-43(31)35(46)33(24-14-10-7-11-15-24)41-37(49)53-38(2,3)4)52-32-20-30(23-12-8-6-9-13-23)40-29-17-16-26(44(50)51)18-28(29)32/h5-6,8-9,12-13,16-18,20,24-25,27,31,33H,1,7,10-11,14-15,19,21-22H2,2-4H3,(H,41,49)(H,42,45)(H,47,48)/t25-,27+,31-,33-,39?/m0/s1
InChIKey
GQRAZJJJSILHEU-LIZWNXJFSA-N
Compound name
(2R)-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]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.3217 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.32898 245.1
[M+Na]+ 750.31092 239.5
[M-H]- 726.31442 254.2
[M+NH4]+ 745.35552 236.0
[M+K]+ 766.28486 234.2
[M+H-H2O]+ 710.31896 241.7
[M+HCOO]- 772.31990 251.1
[M+CH3COO]- 786.33555 277.0
[M+Na-2H]- 748.29637 258.5
[M]+ 727.32115 267.2
[M]- 727.32225 267.2
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.