CID 16076959

Carbamic acid, [(1s)-1-[[(2s,4r)-4-[(5-bromo-3-pyridinyl)oxy]-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C30H42BrN5O8S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=CN=C4)Br)NC(=O)OC(C)(C)C
InChI
InChI=1S/C30H42BrN5O8S/c1-8-17-13-30(17,26(39)35-45(41,42)21-9-10-21)34-24(37)22-12-20(43-19-11-18(31)14-32-15-19)16-36(22)25(38)23(28(2,3)4)33-27(40)44-29(5,6)7/h8,11,14-15,17,20-23H,1,9-10,12-13,16H2,2-7H3,(H,33,40)(H,34,37)(H,35,39)/t17-,20-,22+,23-,30-/m1/s1
InChIKey
OVDXSBWYAPMMCM-OETIWBLNSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(5-bromopyridin-3-yl)oxy-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]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

711.1937 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 712.20098 225.2
[M+Na]+ 734.18292 226.4
[M-H]- 710.18642 233.5
[M+NH4]+ 729.22752 219.9
[M+K]+ 750.15686 216.8
[M+H-H2O]+ 694.19096 227.9
[M+HCOO]- 756.19190 228.7
[M+CH3COO]- 770.20755 268.4
[M+Na-2H]- 732.16837 225.6
[M]+ 711.19315 247.6
[M]- 711.19425 247.6
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.