CID 15958660

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

Structural Information

Molecular Formula
C35H51N5O9S
SMILES
CCC1=CC=CC(=C1NC(=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)C
InChI
InChI=1S/C35H51N5O9S/c1-10-21-14-12-13-20(3)26(21)36-31(44)48-23-17-25(40(19-23)29(42)27(33(4,5)6)37-32(45)49-34(7,8)9)28(41)38-35(18-22(35)11-2)30(43)39-50(46,47)24-15-16-24/h11-14,22-25,27H,2,10,15-19H2,1,3-9H3,(H,36,44)(H,37,45)(H,38,41)(H,39,43)/t22?,23-,25+,27-,35?/m1/s1
InChIKey
AFQODFNVTGQVFS-VKAZOVCUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-ethyl-6-methylphenyl)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

717.34076 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.34804 220.8
[M+Na]+ 740.32998 231.1
[M-H]- 716.33348 224.3
[M+NH4]+ 735.37458 257.7
[M+K]+ 756.30392 219.7
[M+H-H2O]+ 700.33802 232.2
[M+HCOO]- 762.33896 227.4
[M+CH3COO]- 776.35461 281.2
[M+Na-2H]- 738.31543 246.1
[M]+ 717.34021 244.8
[M]- 717.34131 244.8
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.