CID 15958686

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[[2-(5,6-dimethoxy-2h-1,2,3-benzotriazol-2-yl)phenyl]amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C40H52N8O11S
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=C4N5N=C6C=C(C(=CC6=N5)OC)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H52N8O11S/c1-10-22-20-40(22,35(51)46-60(54,55)24-15-16-24)43-33(49)29-17-23(21-47(29)34(50)32(38(2,3)4)42-37(53)59-39(5,6)7)58-36(52)41-25-13-11-12-14-28(25)48-44-26-18-30(56-8)31(57-9)19-27(26)45-48/h10-14,18-19,22-24,29,32H,1,15-17,20-21H2,2-9H3,(H,41,52)(H,42,53)(H,43,49)(H,46,51)/t22?,23-,29+,32-,40?/m1/s1
InChIKey
YCLPJINOFMUVKE-UYGPOARVSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-(5,6-dimethoxybenzotriazol-2-yl)phenyl]carbamoyloxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.3476 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.35488 238.4
[M+Na]+ 875.33682 249.3
[M-H]- 851.34032 239.9
[M+NH4]+ 870.38142 242.5
[M+K]+ 891.31076 237.0
[M+H-H2O]+ 835.34486 217.1
[M+HCOO]- 897.34580 243.9
[M+CH3COO]- 911.36145 247.1
[M+Na-2H]- 873.32227 253.5
[M]+ 852.34705 263.5
[M]- 852.34815 263.5
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.