CID 500734

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

Structural Information

Molecular Formula
C36H46N6O8S
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)C5=CSC(=N5)NC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H46N6O8S/c1-10-19-16-36(19,31(45)46)41-29(43)26-14-21(17-42(26)30(44)28(34(2,3)4)40-33(47)50-35(5,6)7)49-27-15-24(25-18-51-32(37-8)39-25)38-23-13-20(48-9)11-12-22(23)27/h10-13,15,18-19,21,26,28H,1,14,16-17H2,2-9H3,(H,37,39)(H,40,47)(H,41,43)(H,45,46)/t19-,21+,26-,28+,36?/m0/s1
InChIKey
DQOIFSRTNUQMQW-WUMIQAFOSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[7-methoxy-2-[2-(methylamino)-1,3-thiazol-4-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

722.30975 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 723.31703 231.4
[M+Na]+ 745.29897 243.0
[M-H]- 721.30247 232.9
[M+NH4]+ 740.34357 236.2
[M+K]+ 761.27291 231.7
[M+H-H2O]+ 705.30701 250.6
[M+HCOO]- 767.30795 237.8
[M+CH3COO]- 781.32360 284.0
[M+Na-2H]- 743.28442 247.1
[M]+ 722.30920 260.7
[M]- 722.31030 260.7
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.