CID 500668

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

Structural Information

Molecular Formula
C44H52N4O8
SMILES
CC[C@H]1CC1(C(=O)O)NC(=O)[C@@H]2C[C@H](CN2C(=O)[C@H](C(C)(C)C)NC3=CC=C(C=C3)C(=O)OC(C)(C)C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C44H52N4O8/c1-9-28-24-44(28,41(52)53)47-38(49)35-22-31(55-36-23-33(26-13-11-10-12-14-26)46-34-21-30(54-8)19-20-32(34)36)25-48(35)39(50)37(42(2,3)4)45-29-17-15-27(16-18-29)40(51)56-43(5,6)7/h10-21,23,28,31,35,37,45H,9,22,24-25H2,1-8H3,(H,47,49)(H,52,53)/t28-,31+,35-,37+,44?/m0/s1
InChIKey
GCOWHULAWVSBCZ-AYGGIPJKSA-N
Compound name
(2S)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]-2-ethylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

764.37854 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.38582 264.9
[M+Na]+ 787.36776 263.1
[M-H]- 763.37126 275.2
[M+NH4]+ 782.41236 256.1
[M+K]+ 803.34170 262.5
[M+H-H2O]+ 747.37580 257.1
[M+HCOO]- 809.37674 271.0
[M+CH3COO]- 823.39239 292.9
[M+Na-2H]- 785.35321 261.4
[M]+ 764.37799 271.5
[M]- 764.37909 271.5
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.