CID 15958631

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] carbazole-9-carboxylate

Structural Information

Molecular Formula
C38H47N5O9S
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)N4C5=CC=CC=C5C6=CC=CC=C64)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H47N5O9S/c1-8-22-20-38(22,33(46)41-53(49,50)24-17-18-24)40-31(44)29-19-23(21-42(29)32(45)30(36(2,3)4)39-34(47)52-37(5,6)7)51-35(48)43-27-15-11-9-13-25(27)26-14-10-12-16-28(26)43/h8-16,22-24,29-30H,1,17-21H2,2-7H3,(H,39,47)(H,40,44)(H,41,46)/t22?,23-,29+,30-,38?/m1/s1
InChIKey
CESRGPUETXTMIR-KWPKMQDUSA-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] carbazole-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.30945 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.31673 225.3
[M+Na]+ 772.29867 237.1
[M-H]- 748.30217 229.0
[M+NH4]+ 767.34327 230.5
[M+K]+ 788.27261 226.9
[M+H-H2O]+ 732.30671 205.1
[M+HCOO]- 794.30765 232.3
[M+CH3COO]- 808.32330 281.6
[M+Na-2H]- 770.28412 242.3
[M]+ 749.30890 251.4
[M]- 749.31000 251.4
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.