CID 15958639

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[3-(methoxycarbonyl)phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C34H47N5O11S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)NC4=CC=CC(=C4)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H47N5O11S/c1-9-20-17-34(20,29(43)38-51(46,47)23-13-14-23)37-26(40)24-16-22(49-30(44)35-21-12-10-11-19(15-21)28(42)48-8)18-39(24)27(41)25(32(2,3)4)36-31(45)50-33(5,6)7/h9-12,15,20,22-25H,1,13-14,16-18H2,2-8H3,(H,35,44)(H,36,45)(H,37,40)(H,38,43)/t20?,22-,24+,25-,34?/m1/s1
InChIKey
BTQSUAXVQJYCND-VSQFOLIDSA-N
Compound name
methyl 3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.29926 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.30654 218.6
[M+Na]+ 756.28848 227.8
[M-H]- 732.29198 222.4
[M+NH4]+ 751.33308 223.0
[M+K]+ 772.26242 216.8
[M+H-H2O]+ 716.29652 198.7
[M+HCOO]- 778.29746 225.0
[M+CH3COO]- 792.31311 281.0
[M+Na-2H]- 754.27393 243.8
[M]+ 733.29871 242.1
[M]- 733.29981 242.1
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.