CID 15958602

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

Structural Information

Molecular Formula
C35H49N5O9S
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)N[C@H]4C[C@@H]4C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H49N5O9S/c1-8-21-18-35(21,30(43)39-50(46,47)23-14-15-23)38-28(41)26-16-22(48-31(44)36-25-17-24(25)20-12-10-9-11-13-20)19-40(26)29(42)27(33(2,3)4)37-32(45)49-34(5,6)7/h8-13,21-27H,1,14-19H2,2-7H3,(H,36,44)(H,37,45)(H,38,41)(H,39,43)/t21?,22-,24-,25+,26+,27-,35?/m1/s1
InChIKey
SLJPBDVZXXDJTR-CTFDXYPISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[(1S,2R)-2-phenylcyclopropyl]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

715.3251 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.33238 216.8
[M+Na]+ 738.31432 210.4
[M-H]- 714.31782 223.1
[M+NH4]+ 733.35892 205.0
[M+K]+ 754.28826 210.4
[M+H-H2O]+ 698.32236 219.0
[M+HCOO]- 760.32330 219.2
[M+CH3COO]- 774.33895 273.7
[M+Na-2H]- 736.29977 247.6
[M]+ 715.32455 245.5
[M]- 715.32565 245.5
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.