CID 500796

(2r)-1-[[(2s,4r)-1-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethyl-butanoyl]-4-[[7-methoxy-2-(4-methoxyphenyl)-4-quinolyl]oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C39H49N5O8
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=C(C=C5)OC)NC(=O)NC(C)(C)C
InChI
InChI=1S/C39H49N5O8/c1-10-23-20-39(23,35(47)48)42-33(45)30-18-26(21-44(30)34(46)32(37(2,3)4)41-36(49)43-38(5,6)7)52-31-19-28(22-11-13-24(50-8)14-12-22)40-29-17-25(51-9)15-16-27(29)31/h10-17,19,23,26,30,32H,1,18,20-21H2,2-9H3,(H,42,45)(H,47,48)(H2,41,43,49)/t23-,26+,30-,32+,39?/m0/s1
InChIKey
HUDJSAXLRMSUMR-YICLFWTESA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-[7-methoxy-2-(4-methoxyphenyl)quinolin-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

715.3581 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.36538 256.6
[M+Na]+ 738.34732 256.0
[M-H]- 714.35082 264.9
[M+NH4]+ 733.39192 250.3
[M+K]+ 754.32126 254.8
[M+H-H2O]+ 698.35536 250.8
[M+HCOO]- 760.35630 264.5
[M+CH3COO]- 774.37195 288.1
[M+Na-2H]- 736.33277 257.9
[M]+ 715.35755 263.5
[M]- 715.35865 263.5
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.