CID 500711

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

Structural Information

Molecular Formula
C33H45N5O7
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=CC=CC=C43)N(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H45N5O7/c1-10-19-17-33(19,29(41)42)36-27(39)23-15-20(44-24-16-25(37(8)9)34-22-14-12-11-13-21(22)24)18-38(23)28(40)26(31(2,3)4)35-30(43)45-32(5,6)7/h10-14,16,19-20,23,26H,1,15,17-18H2,2-9H3,(H,35,43)(H,36,39)(H,41,42)/t19-,20+,23-,26+,33?/m0/s1
InChIKey
ZJXBWJHUIAINBP-HUUOEHCUSA-N
Compound name
(2R)-1-[[(2S,4R)-4-[2-(dimethylamino)quinolin-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

623.3319 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.33918 239.2
[M+Na]+ 646.32112 239.7
[M-H]- 622.32462 246.1
[M+NH4]+ 641.36572 237.5
[M+K]+ 662.29506 238.6
[M+H-H2O]+ 606.32916 234.5
[M+HCOO]- 668.33010 248.5
[M+CH3COO]- 682.34575 273.5
[M+Na-2H]- 644.30657 236.8
[M]+ 623.33135 245.9
[M]- 623.33245 245.9
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.