CID 500840

(2r)-1-[(1-{(2s)-2-[(4-ethyl(1,3-thiazol-2-yl))amino]-3,3-dimethylbutanoyl}(2s,4r)-4-(7-methoxy-2-phenyl(4-quinolyloxy))pyrrolidin-2-yl)carbonylamino]-2-vinylcyclopropanecarboxylic acid

Structural Information

Molecular Formula
C38H43N5O6S
SMILES
CCC1=CSC(=N1)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/C38H43N5O6S/c1-7-23-19-38(23,35(46)47)42-33(44)30-17-26(20-43(30)34(45)32(37(3,4)5)41-36-39-24(8-2)21-50-36)49-31-18-28(22-12-10-9-11-13-22)40-29-16-25(48-6)14-15-27(29)31/h7,9-16,18,21,23,26,30,32H,1,8,17,19-20H2,2-6H3,(H,39,41)(H,42,44)(H,46,47)/t23-,26+,30-,32+,38?/m0/s1
InChIKey
OEKPAWYATXJGJN-AGAPSYDSSA-N
Compound name
(2R)-2-ethenyl-1-[[(2S,4R)-1-[(2S)-2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

697.2934 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.30068 250.8
[M+Na]+ 720.28262 253.1
[M-H]- 696.28612 261.7
[M+NH4]+ 715.32722 246.4
[M+K]+ 736.25656 248.5
[M+H-H2O]+ 680.29066 245.0
[M+HCOO]- 742.29160 258.2
[M+CH3COO]- 756.30725 277.5
[M+Na-2H]- 718.26807 246.5
[M]+ 697.29285 259.6
[M]- 697.29395 259.6
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.