CID 15958668

2-[[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoic acid

Structural Information

Molecular Formula
C33H45N5O11S
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=C4C(=O)O)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H45N5O11S/c1-8-18-16-33(18,28(43)37-50(46,47)20-13-14-20)36-25(39)23-15-19(48-29(44)34-22-12-10-9-11-21(22)27(41)42)17-38(23)26(40)24(31(2,3)4)35-30(45)49-32(5,6)7/h8-12,18-20,23-24H,1,13-17H2,2-7H3,(H,34,44)(H,35,45)(H,36,39)(H,37,43)(H,41,42)/t18?,19-,23+,24-,33?/m1/s1
InChIKey
YDQSKJOBVIHPAZ-CQLLUYRASA-N
Compound name
2-[[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl]oxycarbonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.2836 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.29088 216.0
[M+Na]+ 742.27282 225.0
[M-H]- 718.27632 219.7
[M+NH4]+ 737.31742 220.3
[M+K]+ 758.24676 214.7
[M+H-H2O]+ 702.28086 196.1
[M+HCOO]- 764.28180 222.4
[M+CH3COO]- 778.29745 278.1
[M+Na-2H]- 740.25827 241.2
[M]+ 719.28305 239.3
[M]- 719.28415 239.3
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.