CID 15958634

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[5,6-dichloro-3-(methoxycarbonyl)pyrazinyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C32H43Cl2N7O11S
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=C(N=C(C(=N4)Cl)Cl)C(=O)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H43Cl2N7O11S/c1-9-15-13-32(15,27(45)40-53(48,49)17-10-11-17)39-24(42)18-12-16(51-28(46)38-23-19(26(44)50-8)35-21(33)22(34)37-23)14-41(18)25(43)20(30(2,3)4)36-29(47)52-31(5,6)7/h9,15-18,20H,1,10-14H2,2-8H3,(H,36,47)(H,39,42)(H,40,45)(H,37,38,46)/t15?,16-,18+,20-,32?/m1/s1
InChIKey
OOANMHYDSSAUIO-KXAADVEGSA-N
Compound name
methyl 5,6-dichloro-3-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]pyrazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

803.21185 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.21913 202.1
[M+Na]+ 826.20107 211.2
[M-H]- 802.20457 203.8
[M+NH4]+ 821.24567 205.8
[M+K]+ 842.17501 198.3
[M+H-H2O]+ 786.20911 183.4
[M+HCOO]- 848.21005 208.2
[M+CH3COO]- 862.22570 286.8
[M+Na-2H]- 824.18652 225.3
[M]+ 803.21130 223.5
[M]- 803.21240 223.5
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.