CID 500725

(2r)-1-[(1-{(2s)-2-[(tert-butoxy)carbonylamino]-3,3-dimethylbutanoyl}(2s,4r)-4-[7-methoxy-2-(methylphenylamino)(4-quinolyloxy)]pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic 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)N(C)C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H49N5O8/c1-10-23-21-39(23,35(47)48)42-33(45)29-19-26(22-44(29)34(46)32(37(2,3)4)41-36(49)52-38(5,6)7)51-30-20-31(43(8)24-14-12-11-13-15-24)40-28-18-25(50-9)16-17-27(28)30/h10-18,20,23,26,29,32H,1,19,21-22H2,2-9H3,(H,41,49)(H,42,45)(H,47,48)/t23-,26+,29-,32+,39?/m0/s1
InChIKey
VNCNIBPAOZSXAN-PHYRYAQVSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(N-methylanilino)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

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.36538 255.4
[M+Na]+ 738.34732 254.1
[M-H]- 714.35082 264.6
[M+NH4]+ 733.39192 249.4
[M+K]+ 754.32126 254.1
[M+H-H2O]+ 698.35536 249.4
[M+HCOO]- 760.35630 263.9
[M+CH3COO]- 774.37195 289.0
[M+Na-2H]- 736.33277 258.1
[M]+ 715.35755 263.0
[M]- 715.35865 263.0
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.