CID 500750

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

Structural Information

Molecular Formula
C34H46N4O8S
SMILES
CCSC1=NC2=C(C=CC(=C2)OC)C(=C1)O[C@@H]3C[C@H](N(C3)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC4(C[C@@H]4C=C)C(=O)O
InChI
InChI=1S/C34H46N4O8S/c1-10-19-17-34(19,30(41)42)37-28(39)24-15-21(18-38(24)29(40)27(32(3,4)5)36-31(43)46-33(6,7)8)45-25-16-26(47-11-2)35-23-14-20(44-9)12-13-22(23)25/h10,12-14,16,19,21,24,27H,1,11,15,17-18H2,2-9H3,(H,36,43)(H,37,39)(H,41,42)/t19-,21+,24-,27+,34?/m0/s1
InChIKey
HLYHHMXGUUIGOL-YACONBFDSA-N
Compound name
(2R)-1-[[(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(2-ethylsulfanyl-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

670.30365 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.31093 247.3
[M+Na]+ 693.29287 247.2
[M-H]- 669.29637 251.9
[M+NH4]+ 688.33747 243.8
[M+K]+ 709.26681 244.9
[M+H-H2O]+ 653.30091 243.2
[M+HCOO]- 715.30185 250.0
[M+CH3COO]- 729.31750 274.5
[M+Na-2H]- 691.27832 244.6
[M]+ 670.30310 257.8
[M]- 670.30420 257.8
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.