CID 44503429

Chebi:123692

Structural Information

Molecular Formula
C31H45N3O8S
SMILES
C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C31H45N3O8S/c1-21-16-34(22(2)19-35)31(36)26-15-25(32-43(5,37)38)10-12-27(26)42-23(3)8-6-7-13-39-30(21)18-33(4)17-24-9-11-28-29(14-24)41-20-40-28/h9-12,14-15,21-23,30,32,35H,6-8,13,16-20H2,1-5H3/t21-,22+,23+,30-/m0/s1
InChIKey
KQLDLPDWVHVVHP-NWWGNFDPSA-N
Compound name
N-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

619.2927 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 620.29998 239.8
[M+Na]+ 642.28192 246.0
[M+NH4]+ 637.32652 241.0
[M+K]+ 658.25586 244.3
[M-H]- 618.28542 246.9
[M+Na-2H]- 640.26737 238.2
[M]+ 619.29215 242.5
[M]- 619.29325 242.5
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.