CID 5277581

Cycloamide 26

Structural Information

Molecular Formula
C29H42N2O7S
SMILES
CC(C)CN(C[C@H]([C@@H]1CCCCCCCCOC2=C(C=CC=C2O)C(=O)N1)O)S(=O)(=O)C3=CC=C(C=C3)OC
InChI
InChI=1S/C29H42N2O7S/c1-21(2)19-31(39(35,36)23-16-14-22(37-3)15-17-23)20-27(33)25-12-8-6-4-5-7-9-18-38-28-24(29(34)30-25)11-10-13-26(28)32/h10-11,13-17,21,25,27,32-33H,4-9,12,18-20H2,1-3H3,(H,30,34)/t25-,27+/m0/s1
InChIKey
QYNQJPUXKYUIKF-AHKZPQOWSA-N
Compound name
N-[(2R)-2-hydroxy-2-[(11S)-18-hydroxy-13-oxo-2-oxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-11-yl]ethyl]-4-methoxy-N-(2-methylpropyl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

562.2713 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.27858 226.7
[M+Na]+ 585.26052 225.0
[M-H]- 561.26402 226.9
[M+NH4]+ 580.30512 224.0
[M+K]+ 601.23446 224.1
[M+H-H2O]+ 545.26856 221.9
[M+HCOO]- 607.26950 227.7
[M+CH3COO]- 621.28515 243.2
[M+Na-2H]- 583.24597 223.4
[M]+ 562.27075 222.5
[M]- 562.27185 222.5
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.