CID 16076885

Tert-butyl n-[(1s)-1-[(2s,4r)-2-[[(1r,2s)-1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]-4-[(4,6-dimethoxy-1-isoquinolyl)oxy]pyrrolidine-1-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C36H49N5O10S
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=C(C5=C4C=CC(=C5)OC)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C36H49N5O10S/c1-10-20-17-36(20,32(44)40-52(46,47)23-12-13-23)39-29(42)26-16-22(50-30-24-14-11-21(48-8)15-25(24)27(49-9)18-37-30)19-41(26)31(43)28(34(2,3)4)38-33(45)51-35(5,6)7/h10-11,14-15,18,20,22-23,26,28H,1,12-13,16-17,19H2,2-9H3,(H,38,45)(H,39,42)(H,40,44)/t20-,22-,26+,28-,36-/m1/s1
InChIKey
NMXBGPWAXNOKMF-MRDPMNOASA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(4,6-dimethoxyisoquinolin-1-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

15
Patents

743.32 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.32728 224.7
[M+Na]+ 766.30922 235.6
[M-H]- 742.31272 226.6
[M+NH4]+ 761.35382 228.9
[M+K]+ 782.28316 222.3
[M+H-H2O]+ 726.31726 205.2
[M+HCOO]- 788.31820 230.9
[M+CH3COO]- 802.33385 283.4
[M+Na-2H]- 764.29467 244.9
[M]+ 743.31945 246.6
[M]- 743.32055 246.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe