CID 15958635

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

Structural Information

Molecular Formula
C34H47N5O9S
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)N4CCC5=CC=CC=C54)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H47N5O9S/c1-8-21-18-34(21,29(42)37-49(45,46)23-13-14-23)36-27(40)25-17-22(47-31(44)38-16-15-20-11-9-10-12-24(20)38)19-39(25)28(41)26(32(2,3)4)35-30(43)48-33(5,6)7/h8-12,21-23,25-26H,1,13-19H2,2-7H3,(H,35,43)(H,36,40)(H,37,42)/t21?,22-,25+,26-,34?/m1/s1
InChIKey
NNLPZLJWXHRACA-LPORDOPHSA-N
Compound name
[(3R,5S)-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 2,3-dihydroindole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.30945 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.31673 233.9
[M+Na]+ 724.29867 230.5
[M-H]- 700.30217 240.6
[M+NH4]+ 719.34327 226.6
[M+K]+ 740.27261 229.2
[M+H-H2O]+ 684.30671 235.5
[M+HCOO]- 746.30765 235.6
[M+CH3COO]- 760.32330 273.8
[M+Na-2H]- 722.28412 234.1
[M]+ 701.30890 242.4
[M]- 701.31000 242.4
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.