CID 16076920

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

Structural Information

Molecular Formula
C32H41N5O8S
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=NC5=CC=CC=C54)NC(=O)OC
InChI
InChI=1S/C32H41N5O8S/c1-6-20-16-32(20,29(40)36-46(42,43)21-11-12-21)35-27(38)24-15-19(18-45-25-13-14-33-23-10-8-7-9-22(23)25)17-37(24)28(39)26(31(2,3)4)34-30(41)44-5/h6-10,13-14,19-21,24,26H,1,11-12,15-18H2,2-5H3,(H,34,41)(H,35,38)(H,36,40)/t19-,20-,24+,26-,32-/m1/s1
InChIKey
JNNUFLPHTVKBCK-HPNKVYHTSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)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

655.2676 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.27488 233.1
[M+Na]+ 678.25682 231.6
[M-H]- 654.26032 239.8
[M+NH4]+ 673.30142 225.5
[M+K]+ 694.23076 229.1
[M+H-H2O]+ 638.26486 231.1
[M+HCOO]- 700.26580 238.0
[M+CH3COO]- 714.28145 269.0
[M+Na-2H]- 676.24227 232.2
[M]+ 655.26705 241.4
[M]- 655.26815 241.4
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.