CID 15958655

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

Structural Information

Molecular Formula
C34H49N5O10S
SMILES
CCOC1=CC=CC=C1NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C34H49N5O10S/c1-9-20-18-34(20,29(42)38-50(45,46)22-15-16-22)37-27(40)24-17-21(48-30(43)35-23-13-11-12-14-25(23)47-10-2)19-39(24)28(41)26(32(3,4)5)36-31(44)49-33(6,7)8/h9,11-14,20-22,24,26H,1,10,15-19H2,2-8H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t20?,21-,24+,26-,34?/m1/s1
InChIKey
FJFLFGVDZQESQE-KTWOVGLMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-ethoxyphenyl)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

719.32 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.32728 219.5
[M+Na]+ 742.30922 229.2
[M-H]- 718.31272 222.7
[M+NH4]+ 737.35382 223.9
[M+K]+ 758.28316 218.3
[M+H-H2O]+ 702.31726 199.8
[M+HCOO]- 764.31820 225.9
[M+CH3COO]- 778.33385 279.6
[M+Na-2H]- 740.29467 244.1
[M]+ 719.31945 242.3
[M]- 719.32055 242.3
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.