CID 15958601

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

Structural Information

Molecular Formula
C34H49N5O9S
SMILES
CC1=CC=CC=C1CNC(=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/C34H49N5O9S/c1-9-22-17-34(22,29(42)38-49(45,46)24-14-15-24)37-27(40)25-16-23(47-30(43)35-18-21-13-11-10-12-20(21)2)19-39(25)28(41)26(32(3,4)5)36-31(44)48-33(6,7)8/h9-13,22-26H,1,14-19H2,2-8H3,(H,35,43)(H,36,44)(H,37,40)(H,38,42)/t22?,23-,25+,26-,34?/m1/s1
InChIKey
QDHXEDYPEBMQHG-DLHVLGMUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(2-methylphenyl)methylcarbamoyloxy]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

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.33238 229.9
[M+Na]+ 726.31432 225.8
[M-H]- 702.31782 236.8
[M+NH4]+ 721.35892 254.1
[M+K]+ 742.28826 224.7
[M+H-H2O]+ 686.32236 229.5
[M+HCOO]- 748.32330 250.7
[M+CH3COO]- 762.33895 277.8
[M+Na-2H]- 724.29977 243.0
[M]+ 703.32455 242.0
[M]- 703.32565 242.0
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.