CID 500735

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-(2-amino-7-methoxy(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C32H43N5O8
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)N)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H43N5O8/c1-9-17-15-32(17,28(40)41)36-26(38)22-13-19(44-23-14-24(33)34-21-12-18(43-8)10-11-20(21)23)16-37(22)27(39)25(30(2,3)4)35-29(42)45-31(5,6)7/h9-12,14,17,19,22,25H,1,13,15-16H2,2-8H3,(H2,33,34)(H,35,42)(H,36,38)(H,40,41)/t17-,19+,22-,25+,32?/m0/s1
InChIKey
UDDXDGVZTBYRRE-OECSTJDDSA-N
Compound name
(2R)-1-[[(2S,4R)-4-(2-amino-7-methoxyquinolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

625.31116 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.31844 238.6
[M+Na]+ 648.30038 239.8
[M-H]- 624.30388 244.2
[M+NH4]+ 643.34498 236.2
[M+K]+ 664.27432 238.2
[M+H-H2O]+ 608.30842 234.4
[M+HCOO]- 670.30936 247.1
[M+CH3COO]- 684.32501 271.6
[M+Na-2H]- 646.28583 236.2
[M]+ 625.31061 244.8
[M]- 625.31171 244.8
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.