CID 15958692

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

Structural Information

Molecular Formula
C34H46N8O9S
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=C4N5N=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H46N8O9S/c1-8-20-18-34(20,29(45)40-52(48,49)22-13-14-22)39-27(43)25-17-21(50-30(46)37-23-11-9-10-12-24(23)42-35-15-16-36-42)19-41(25)28(44)26(32(2,3)4)38-31(47)51-33(5,6)7/h8-12,15-16,20-22,25-26H,1,13-14,17-19H2,2-7H3,(H,37,46)(H,38,47)(H,39,43)(H,40,45)/t20?,21-,25+,26-,34?/m1/s1
InChIKey
GATCUIHYSHFRSR-SPLBCWCRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(triazol-2-yl)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

742.31085 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 743.31813 221.6
[M+Na]+ 765.30007 231.5
[M-H]- 741.30357 222.0
[M+NH4]+ 760.34467 225.1
[M+K]+ 781.27401 220.8
[M+H-H2O]+ 725.30811 199.9
[M+HCOO]- 787.30905 226.9
[M+CH3COO]- 801.32470 280.3
[M+Na-2H]- 763.28552 236.1
[M]+ 742.31030 244.1
[M]- 742.31140 244.1
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.