CID 15958603

[(3r,5s)-1-[(2s)-2-(tert-butoxycarbonylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] morpholine-4-carboxylate

Structural Information

Molecular Formula
C30H47N5O10S
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)N4CCOCC4)NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H47N5O10S/c1-8-18-16-30(18,25(38)33-46(41,42)20-9-10-20)32-23(36)21-15-19(44-27(40)34-11-13-43-14-12-34)17-35(21)24(37)22(28(2,3)4)31-26(39)45-29(5,6)7/h8,18-22H,1,9-17H2,2-7H3,(H,31,39)(H,32,36)(H,33,38)/t18?,19-,21+,22-,30?/m1/s1
InChIKey
YLKFCJARIACZKD-SFUGMPFKSA-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] morpholine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.3044 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.31168 228.1
[M+Na]+ 692.29362 223.8
[M-H]- 668.29712 234.2
[M+NH4]+ 687.33822 218.5
[M+K]+ 708.26756 224.3
[M+H-H2O]+ 652.30166 227.8
[M+HCOO]- 714.30260 228.1
[M+CH3COO]- 728.31825 269.0
[M+Na-2H]- 690.27907 233.3
[M]+ 669.30385 229.0
[M]- 669.30495 229.0
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.