CID 500841

(2r)-1-({1-[(2s)-3,3-dimethyl-2-(pyrrol-3-ylcarbonylamino)butanoyl](2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl}carbonylamino)-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H41N5O7
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(C[C@@H]2C=C)C(=O)O)OC3=CC(=NC4=C3C=CC(=C4)OC)C5=CC=CC=C5)NC(=O)C6=CNC=C6
InChI
InChI=1S/C38H41N5O7/c1-6-24-19-38(24,36(47)48)42-34(45)30-17-26(21-43(30)35(46)32(37(2,3)4)41-33(44)23-14-15-39-20-23)50-31-18-28(22-10-8-7-9-11-22)40-29-16-25(49-5)12-13-27(29)31/h6-16,18,20,24,26,30,32,39H,1,17,19,21H2,2-5H3,(H,41,44)(H,42,45)(H,47,48)/t24-,26+,30-,32+,38?/m0/s1
InChIKey
UYYVGDMKTHOMNG-ODCQVVGCSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-(1H-pyrrole-3-carbonylamino)butanoyl]-4-(7-methoxy-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

679.3006 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.30788 245.3
[M+Na]+ 702.28982 246.1
[M-H]- 678.29332 255.5
[M+NH4]+ 697.33442 239.8
[M+K]+ 718.26376 242.1
[M+H-H2O]+ 662.29786 238.8
[M+HCOO]- 724.29880 254.8
[M+CH3COO]- 738.31445 273.9
[M+Na-2H]- 700.27527 240.7
[M]+ 679.30005 249.6
[M]- 679.30115 249.6
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.