CID 15958671

Ethyl 2-[[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate

Structural Information

Molecular Formula
C34H48N6O11S
SMILES
CCOC(=O)C1=C(N=CC=C1)NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C34H48N6O11S/c1-9-19-17-34(19,29(44)39-52(47,48)21-13-14-21)38-26(41)23-16-20(50-30(45)37-25-22(12-11-15-35-25)28(43)49-10-2)18-40(23)27(42)24(32(3,4)5)36-31(46)51-33(6,7)8/h9,11-12,15,19-21,23-24H,1,10,13-14,16-18H2,2-8H3,(H,36,46)(H,38,41)(H,39,44)(H,35,37,45)/t19?,20-,23+,24-,34?/m1/s1
InChIKey
DDFQCZKJMQEJDJ-XVPHJAAVSA-N
Compound name
ethyl 2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.3102 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.31748 220.2
[M+Na]+ 771.29942 228.9
[M-H]- 747.30292 222.6
[M+NH4]+ 766.34402 224.0
[M+K]+ 787.27336 217.1
[M+H-H2O]+ 731.30746 199.9
[M+HCOO]- 793.30840 225.9
[M+CH3COO]- 807.32405 282.9
[M+Na-2H]- 769.28487 243.0
[M]+ 748.30965 242.6
[M]- 748.31075 242.6
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.