CID 16076970

Schembl12053918

Structural Information

Molecular Formula
C35H48N6O8S
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=CC(=NC=C4)C5=CC=CN5C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H48N6O8S/c1-9-21-19-35(21,31(44)39-50(46,47)24-12-13-24)38-29(42)27-18-23(48-22-14-15-36-25(17-22)26-11-10-16-40(26)8)20-41(27)30(43)28(33(2,3)4)37-32(45)49-34(5,6)7/h9-11,14-17,21,23-24,27-28H,1,12-13,18-20H2,2-8H3,(H,37,45)(H,38,42)(H,39,44)/t21-,23-,27+,28-,35-/m1/s1
InChIKey
HPMBIFFOKHBOJQ-MGAWBLBISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[2-(1-methylpyrrol-2-yl)pyridin-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

14
Patents

712.32544 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.33272 239.1
[M+Na]+ 735.31466 236.9
[M-H]- 711.31816 247.8
[M+NH4]+ 730.35926 229.8
[M+K]+ 751.28860 234.6
[M+H-H2O]+ 695.32270 239.0
[M+HCOO]- 757.32364 243.3
[M+CH3COO]- 771.33929 276.4
[M+Na-2H]- 733.30011 235.4
[M]+ 712.32489 248.1
[M]- 712.32599 248.1
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

patents stripe