CID 16076917

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

Structural Information

Molecular Formula
C35H45N7O8S
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)N5CCC6=CC=CC=C6C5)NC(=O)OC
InChI
InChI=1S/C35H45N7O8S/c1-6-23-18-35(23,31(45)40-51(47,48)25-11-12-25)39-29(43)26-17-24(20-42(26)30(44)28(34(2,3)4)38-33(46)49-5)50-27-13-15-36-32(37-27)41-16-14-21-9-7-8-10-22(21)19-41/h6-10,13,15,23-26,28H,1,11-12,14,16-20H2,2-5H3,(H,38,46)(H,39,43)(H,40,45)/t23-,24-,26+,28-,35-/m1/s1
InChIKey
BFEGYPNMXSGGEE-NBCNLPDSSA-N
Compound name
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(3,4-dihydro-1H-isoquinolin-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

723.30505 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.31233 248.2
[M+Na]+ 746.29427 245.5
[M-H]- 722.29777 254.6
[M+NH4]+ 741.33887 235.9
[M+K]+ 762.26821 242.7
[M+H-H2O]+ 706.30231 245.7
[M+HCOO]- 768.30325 249.4
[M+CH3COO]- 782.31890 278.8
[M+Na-2H]- 744.27972 238.0
[M]+ 723.30450 253.7
[M]- 723.30560 253.7
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.