CID 16076918

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[2-(1,3-dihydro-2h-isoindol-2-yl)-4-pyrimidinyl]oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, methyl ester

Structural Information

Molecular Formula
C34H43N7O8S
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=NC(=NC=C4)N5CC6=CC=CC=C6C5)NC(=O)OC
InChI
InChI=1S/C34H43N7O8S/c1-6-22-16-34(22,30(44)39-50(46,47)24-11-12-24)38-28(42)25-15-23(19-41(25)29(43)27(33(2,3)4)37-32(45)48-5)49-26-13-14-35-31(36-26)40-17-20-9-7-8-10-21(20)18-40/h6-10,13-14,22-25,27H,1,11-12,15-19H2,2-5H3,(H,37,45)(H,38,42)(H,39,44)/t22-,23-,25+,27-,34-/m1/s1
InChIKey
XBZGCQJSWVWGCQ-SBGAJPSNSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(1,3-dihydroisoindol-2-yl)pyrimidin-4-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

709.28937 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.29665 243.0
[M+Na]+ 732.27859 241.3
[M-H]- 708.28209 250.8
[M+NH4]+ 727.32319 233.0
[M+K]+ 748.25253 238.3
[M+H-H2O]+ 692.28663 242.4
[M+HCOO]- 754.28757 246.2
[M+CH3COO]- 768.30322 275.5
[M+Na-2H]- 730.26404 232.1
[M]+ 709.28882 250.4
[M]- 709.28992 250.4
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.