CID 15958676

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

Structural Information

Molecular Formula
C39H50N6O10S
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(=N\O)/C5=CC=CC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H50N6O10S/c1-8-24-21-39(24,34(48)44-56(52,53)26-18-19-26)42-32(46)29-20-25(22-45(29)33(47)31(37(2,3)4)41-36(50)55-38(5,6)7)54-35(49)40-28-17-13-12-16-27(28)30(43-51)23-14-10-9-11-15-23/h8-17,24-26,29,31,51H,1,18-22H2,2-7H3,(H,40,49)(H,41,50)(H,42,46)(H,44,48)/b43-30-/t24?,25-,29+,31-,39?/m1/s1
InChIKey
LEJRZMYLMFNZMY-FMXQCCMWSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]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

794.33093 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.33821 233.7
[M+Na]+ 817.32015 243.7
[M-H]- 793.32365 238.3
[M+NH4]+ 812.36475 238.7
[M+K]+ 833.29409 233.1
[M+H-H2O]+ 777.32819 212.3
[M+HCOO]- 839.32913 240.3
[M+CH3COO]- 853.34478 291.9
[M+Na-2H]- 815.30560 260.2
[M]+ 794.33038 262.4
[M]- 794.33148 262.4
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.