CID 15958659

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

Structural Information

Molecular Formula
C32H44N6O11S
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[N+](=O)[O-])NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H44N6O11S/c1-8-18-16-32(18,27(41)36-50(46,47)20-13-14-20)35-25(39)23-15-19(48-28(42)33-21-11-9-10-12-22(21)38(44)45)17-37(23)26(40)24(30(2,3)4)34-29(43)49-31(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,33,42)(H,34,43)(H,35,39)(H,36,41)/t18?,19-,23+,24-,32?/m1/s1
InChIKey
QNYUZAYDKWSRPQ-ZDQXJIIESA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-nitrophenyl)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

720.2789 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 721.28618 213.1
[M+Na]+ 743.26812 222.3
[M-H]- 719.27162 218.1
[M+NH4]+ 738.31272 218.7
[M+K]+ 759.24206 213.2
[M+H-H2O]+ 703.27616 195.1
[M+HCOO]- 765.27710 220.8
[M+CH3COO]- 779.29275 271.4
[M+Na-2H]- 741.25357 245.8
[M]+ 720.27835 247.1
[M]- 720.27945 247.1
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.