CID 5277583

Cycloamide 27

Structural Information

Molecular Formula
C30H44N2O7S
SMILES
CC(C)CN(C[C@H]([C@@H]1CCCCCCCCCOC2=C(C=CC=C2O)C(=O)N1)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C30H44N2O7S/c1-22(2)20-32(40(36,37)24-17-15-23(38-3)16-18-24)21-28(34)26-13-9-7-5-4-6-8-10-19-39-29-25(30(35)31-26)12-11-14-27(29)33/h11-12,14-18,22,26,28,33-34H,4-10,13,19-21H2,1-3H3,(H,31,35)/t26-,28+/m0/s1
InChIKey
XAJNFGMYCCUBDT-XTEPFMGCSA-N
Compound name
N-[(2R)-2-hydroxy-2-[(12S)-19-hydroxy-14-oxo-2-oxa-13-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-12-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

576.2869 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.29418 229.7
[M+Na]+ 599.27612 227.3
[M-H]- 575.27962 229.9
[M+NH4]+ 594.32072 226.3
[M+K]+ 615.25006 226.4
[M+H-H2O]+ 559.28416 224.9
[M+HCOO]- 621.28510 229.9
[M+CH3COO]- 635.30075 245.1
[M+Na-2H]- 597.26157 225.9
[M]+ 576.28635 224.6
[M]- 576.28745 224.6
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.