CID 500781

(2r)-1-[[(2s,4r)-1-[(2s)-2-[(2,6-dimethylphenyl)carbamoylamino]-3,3-dimethyl-butanoyl]-4-[(7-methoxy-2-phenyl-4-quinolyl)oxy]pyrrolidine-2-carbonyl]amino]-2-vinyl-cyclopropanecarboxylic acid

Structural Information

Molecular Formula
C42H47N5O7
SMILES
CC1=C(C(=CC=C1)C)NC(=O)N[C@H](C(=O)N2C[C@@H](C[C@H]2C(=O)NC3(C[C@@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)C(C)(C)C
InChI
InChI=1S/C42H47N5O7/c1-8-27-22-42(27,39(50)51)46-37(48)33-20-29(54-34-21-31(26-15-10-9-11-16-26)43-32-19-28(53-7)17-18-30(32)34)23-47(33)38(49)36(41(4,5)6)45-40(52)44-35-24(2)13-12-14-25(35)3/h8-19,21,27,29,33,36H,1,20,22-23H2,2-7H3,(H,46,48)(H,50,51)(H2,44,45,52)/t27-,29+,33-,36+,42?/m0/s1
InChIKey
MXYUJOFTSYSBTF-YIABQWQJSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-2-[(2,6-dimethylphenyl)carbamoylamino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-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

733.34753 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.35481 259.7
[M+Na]+ 756.33675 259.4
[M-H]- 732.34025 270.7
[M+NH4]+ 751.38135 252.1
[M+K]+ 772.31069 256.7
[M+H-H2O]+ 716.34479 251.7
[M+HCOO]- 778.34573 269.1
[M+CH3COO]- 792.36138 291.8
[M+Na-2H]- 754.32220 255.1
[M]+ 733.34698 264.4
[M]- 733.34808 264.4
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.