CID 500738

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

Structural Information

Molecular Formula
C38H53N5O9
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)N5CCC(CC5)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H53N5O9/c1-10-22-20-38(22,34(46)47)41-32(44)28-18-25(21-43(28)33(45)31(36(2,3)4)40-35(48)52-37(5,6)7)51-29-19-30(42-15-13-23(49-8)14-16-42)39-27-17-24(50-9)11-12-26(27)29/h10-12,17,19,22-23,25,28,31H,1,13-16,18,20-21H2,2-9H3,(H,40,48)(H,41,44)(H,46,47)/t22-,25+,28-,31+,38?/m0/s1
InChIKey
ULCOTRZTFDRBMM-WCDLIZTESA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-(4-methoxypiperidin-1-yl)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

723.38434 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.39162 259.8
[M+Na]+ 746.37356 257.6
[M-H]- 722.37706 265.8
[M+NH4]+ 741.41816 252.0
[M+K]+ 762.34750 256.9
[M+H-H2O]+ 706.38160 254.3
[M+HCOO]- 768.38254 261.8
[M+CH3COO]- 782.39819 286.1
[M+Na-2H]- 744.35901 253.4
[M]+ 723.38379 254.9
[M]- 723.38489 254.9
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.