CID 16076921

Carbamic acid, [(1s)-1-[[(2s,4r)-4-[(3-bromophenoxy)methyl]-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C29H39BrN4O8S
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=CC(=CC=C4)Br)NC(=O)OC
InChI
InChI=1S/C29H39BrN4O8S/c1-6-18-14-29(18,26(37)33-43(39,40)21-10-11-21)32-24(35)22-12-17(16-42-20-9-7-8-19(30)13-20)15-34(22)25(36)23(28(2,3)4)31-27(38)41-5/h6-9,13,17-18,21-23H,1,10-12,14-16H2,2-5H3,(H,31,38)(H,32,35)(H,33,37)/t17-,18-,22+,23-,29-/m1/s1
InChIKey
NYMPFDRAJRNGGP-REIMPYMLSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-4-[(3-bromophenoxy)methyl]-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

682.1672 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.17448 218.5
[M+Na]+ 705.15642 220.1
[M-H]- 681.15992 227.7
[M+NH4]+ 700.20102 214.9
[M+K]+ 721.13036 210.2
[M+H-H2O]+ 665.16446 220.6
[M+HCOO]- 727.16540 224.2
[M+CH3COO]- 741.18105 264.7
[M+Na-2H]- 703.14187 217.6
[M]+ 682.16665 241.0
[M]- 682.16775 241.0
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.