CID 15958610

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

Structural Information

Molecular Formula
C33H47N5O10S
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=C(C=C4)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H47N5O10S/c1-9-19-17-33(19,28(41)37-49(44,45)23-14-15-23)36-26(39)24-16-22(47-29(42)34-20-10-12-21(46-8)13-11-20)18-38(24)27(40)25(31(2,3)4)35-30(43)48-32(5,6)7/h9-13,19,22-25H,1,14-18H2,2-8H3,(H,34,42)(H,35,43)(H,36,39)(H,37,41)/t19?,22-,24+,25-,33?/m1/s1
InChIKey
VLKYOCBVWRSYTE-QEPONPGESA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(4-methoxyphenyl)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

705.3044 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 706.31168 217.1
[M+Na]+ 728.29362 226.8
[M-H]- 704.29712 220.3
[M+NH4]+ 723.33822 221.5
[M+K]+ 744.26756 216.0
[M+H-H2O]+ 688.30166 197.5
[M+HCOO]- 750.30260 223.5
[M+CH3COO]- 764.31825 277.4
[M+Na-2H]- 726.27907 241.6
[M]+ 705.30385 239.8
[M]- 705.30495 239.8
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.