CID 16076960

Schembl12054682

Structural Information

Molecular Formula
C34H45N5O9S
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=CN=CC(=C4)C5=COC=C5)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H45N5O9S/c1-8-22-15-34(22,30(42)38-49(44,45)25-9-10-25)37-28(40)26-14-24(47-23-13-21(16-35-17-23)20-11-12-46-19-20)18-39(26)29(41)27(32(2,3)4)36-31(43)48-33(5,6)7/h8,11-13,16-17,19,22,24-27H,1,9-10,14-15,18H2,2-7H3,(H,36,43)(H,37,40)(H,38,42)/t22-,24-,26+,27-,34-/m1/s1
InChIKey
BXYHFNLWQNVDKH-RTNOUBSGSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[5-(furan-3-yl)pyridin-3-yl]oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

699.2938 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.30108 231.0
[M+Na]+ 722.28302 228.6
[M-H]- 698.28652 241.2
[M+NH4]+ 717.32762 222.0
[M+K]+ 738.25696 228.7
[M+H-H2O]+ 682.29106 231.1
[M+HCOO]- 744.29200 235.8
[M+CH3COO]- 758.30765 273.6
[M+Na-2H]- 720.26847 238.0
[M]+ 699.29325 240.9
[M]- 699.29435 240.9
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