CID 15958665

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

Structural Information

Molecular Formula
C35H51N5O9S
SMILES
CCCC1=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
InChI
InChI=1S/C35H51N5O9S/c1-9-13-21-14-11-12-15-25(21)36-31(44)48-23-18-26(40(20-23)29(42)27(33(3,4)5)37-32(45)49-34(6,7)8)28(41)38-35(19-22(35)10-2)30(43)39-50(46,47)24-16-17-24/h10-12,14-15,22-24,26-27H,2,9,13,16-20H2,1,3-8H3,(H,36,44)(H,37,45)(H,38,41)(H,39,43)/t22?,23-,26+,27-,35?/m1/s1
InChIKey
LMTQBTBPFGJEOT-LYBBOGNMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-propylphenyl)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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.34804 232.5
[M+Na]+ 740.32998 228.1
[M-H]- 716.33348 239.3
[M+NH4]+ 735.37458 256.9
[M+K]+ 756.30392 226.9
[M+H-H2O]+ 700.33802 232.1
[M+HCOO]- 762.33896 253.2
[M+CH3COO]- 776.35461 280.0
[M+Na-2H]- 738.31543 245.5
[M]+ 717.34021 244.4
[M]- 717.34131 244.4
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.