CID 15958606

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

Structural Information

Molecular Formula
C34H49N5O9S
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)NCCC4=CC=CC=C4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H49N5O9S/c1-8-22-19-34(22,29(42)38-49(45,46)24-14-15-24)37-27(40)25-18-23(47-30(43)35-17-16-21-12-10-9-11-13-21)20-39(25)28(41)26(32(2,3)4)36-31(44)48-33(5,6)7/h8-13,22-26H,1,14-20H2,2-7H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t22?,23-,25+,26-,34?/m1/s1
InChIKey
HOJBPIODEXINKR-DLHVLGMUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(2-phenylethylcarbamoyloxy)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

703.3251 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.33238 230.0
[M+Na]+ 726.31432 225.4
[M-H]- 702.31782 236.7
[M+NH4]+ 721.35892 253.4
[M+K]+ 742.28826 224.3
[M+H-H2O]+ 686.32236 229.3
[M+HCOO]- 748.32330 235.0
[M+CH3COO]- 762.33895 276.6
[M+Na-2H]- 724.29977 242.5
[M]+ 703.32455 238.5
[M]- 703.32565 238.5
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.