CID 500731

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

Structural Information

Molecular Formula
C37H47N5O8S
SMILES
CCC1=NC(=CS1)C2=NC3=C(C=CC(=C3)OC)C(=C2)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC5(C[C@@H]5C=C)C(=O)O
InChI
InChI=1S/C37H47N5O8S/c1-10-20-17-37(20,33(45)46)41-31(43)27-15-22(18-42(27)32(44)30(35(3,4)5)40-34(47)50-36(6,7)8)49-28-16-25(26-19-51-29(11-2)39-26)38-24-14-21(48-9)12-13-23(24)28/h10,12-14,16,19-20,22,27,30H,1,11,15,17-18H2,2-9H3,(H,40,47)(H,41,43)(H,45,46)/t20-,22+,27-,30+,37?/m0/s1
InChIKey
GBJXSGPGPVNMBG-SFMGRPKQSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[2-(2-ethyl-1,3-thiazol-4-yl)-7-methoxyquinolin-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

721.3145 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.32178 256.9
[M+Na]+ 744.30372 257.6
[M-H]- 720.30722 264.8
[M+NH4]+ 739.34832 251.9
[M+K]+ 760.27766 255.3
[M+H-H2O]+ 704.31176 253.6
[M+HCOO]- 766.31270 261.0
[M+CH3COO]- 780.32835 281.4
[M+Na-2H]- 742.28917 253.6
[M]+ 721.31395 268.7
[M]- 721.31505 268.7
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.