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 245.1
[M+Na]+ 642.28192 246.0
[M-H]- 618.28542 251.7
[M+NH4]+ 637.32652 240.9
[M+K]+ 658.25586 249.1
[M+H-H2O]+ 602.28996 242.3
[M+HCOO]- 664.29090 247.0
[M+CH3COO]- 678.30655 263.6
[M+Na-2H]- 640.26737 242.2
[M]+ 619.29215 247.5
[M]- 619.29325 247.5
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.