CID 16076928

Carbamic acid, [(1s)-1-[[(2s,4r)-4-[[(6-bromo-2-pyridinyl)oxy]methyl]-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C28H38BrN5O8S
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)COC4=NC(=CC=C4)Br)NC(=O)OC
InChI
InChI=1S/C28H38BrN5O8S/c1-6-17-13-28(17,25(37)33-43(39,40)18-10-11-18)32-23(35)19-12-16(15-42-21-9-7-8-20(29)30-21)14-34(19)24(36)22(27(2,3)4)31-26(38)41-5/h6-9,16-19,22H,1,10-15H2,2-5H3,(H,31,38)(H,32,35)(H,33,37)/t16-,17-,19+,22-,28-/m1/s1
InChIKey
MROFVMFSEZLRAQ-JONQMGCASA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-4-[(6-bromopyridin-2-yl)oxymethyl]-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

683.1625 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.16978 221.3
[M+Na]+ 706.15172 223.2
[M-H]- 682.15522 229.8
[M+NH4]+ 701.19632 216.7
[M+K]+ 722.12566 212.9
[M+H-H2O]+ 666.15976 223.3
[M+HCOO]- 728.16070 226.5
[M+CH3COO]- 742.17635 264.5
[M+Na-2H]- 704.13717 220.5
[M]+ 683.16195 243.8
[M]- 683.16305 243.8
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.