CID 15958669

L-prolinamide, n-[(1,1-dimethylethoxy)carbonyl]-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[[[(3,4-dimethyl-5-isoxazolyl)amino]carbonyl]oxy]-, (4r)-

Structural Information

Molecular Formula
C31H46N6O10S
SMILES
CC1=C(ON=C1C)NC(=O)O[C@@H]2C[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC3(CC3C=C)C(=O)NS(=O)(=O)C4CC4
InChI
InChI=1S/C31H46N6O10S/c1-10-18-14-31(18,26(40)36-48(43,44)20-11-12-20)34-23(38)21-13-19(45-27(41)33-24-16(2)17(3)35-47-24)15-37(21)25(39)22(29(4,5)6)32-28(42)46-30(7,8)9/h10,18-22H,1,11-15H2,2-9H3,(H,32,42)(H,33,41)(H,34,38)(H,36,40)/t18?,19-,21+,22-,31?/m1/s1
InChIKey
UWEIAQVZPHEIAH-HOHBWIQUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(3,4-dimethyl-1,2-oxazol-5-yl)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

694.2996 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.30688 216.8
[M+Na]+ 717.28882 225.6
[M-H]- 693.29232 219.3
[M+NH4]+ 712.33342 220.8
[M+K]+ 733.26276 218.2
[M+H-H2O]+ 677.29686 198.8
[M+HCOO]- 739.29780 222.8
[M+CH3COO]- 753.31345 276.2
[M+Na-2H]- 715.27427 237.0
[M]+ 694.29905 237.3
[M]- 694.30015 237.3
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.