CID 15958699

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

Structural Information

Molecular Formula
C36H46F3N7O9S
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=C(C=CC(=C4)C(F)(F)F)N5C=CC=N5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H46F3N7O9S/c1-8-20-18-35(20,30(49)44-56(52,53)23-11-12-23)43-28(47)26-17-22(19-45(26)29(48)27(33(2,3)4)42-32(51)55-34(5,6)7)54-31(50)41-24-16-21(36(37,38)39)10-13-25(24)46-15-9-14-40-46/h8-10,13-16,20,22-23,26-27H,1,11-12,17-19H2,2-7H3,(H,41,50)(H,42,51)(H,43,47)(H,44,49)/t20?,22-,26+,27-,35?/m1/s1
InChIKey
VSYPLQGBZVWKJX-SHMGARLESA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[[2-pyrazol-1-yl-5-(trifluoromethyl)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

809.303 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 810.31028 233.4
[M+Na]+ 832.29222 244.4
[M-H]- 808.29572 236.0
[M+NH4]+ 827.33682 237.8
[M+K]+ 848.26616 232.9
[M+H-H2O]+ 792.30026 212.0
[M+HCOO]- 854.30120 239.4
[M+CH3COO]- 868.31685 288.8
[M+Na-2H]- 830.27767 250.7
[M]+ 809.30245 257.1
[M]- 809.30355 257.1
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.