CID 15958661

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[(2,6-diethylphenyl)amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C36H53N5O9S
SMILES
CCC1=C(C(=CC=C1)CC)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/C36H53N5O9S/c1-10-21-14-13-15-22(11-2)27(21)37-32(45)49-24-18-26(41(20-24)30(43)28(34(4,5)6)38-33(46)50-35(7,8)9)29(42)39-36(19-23(36)12-3)31(44)40-51(47,48)25-16-17-25/h12-15,23-26,28H,3,10-11,16-20H2,1-2,4-9H3,(H,37,45)(H,38,46)(H,39,42)(H,40,44)/t23?,24-,26+,28-,36?/m1/s1
InChIKey
BJIIGFWYMFHDBQ-XVHZCVDISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2,6-diethylphenyl)carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3564 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.36368 223.2
[M+Na]+ 754.34562 233.5
[M-H]- 730.34912 226.7
[M+NH4]+ 749.39022 260.5
[M+K]+ 770.31956 222.0
[M+H-H2O]+ 714.35366 234.8
[M+HCOO]- 776.35460 256.4
[M+CH3COO]- 790.37025 283.4
[M+Na-2H]- 752.33107 248.5
[M]+ 731.35585 247.3
[M]- 731.35695 247.3
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.