CID 10372387

Secramine a

Structural Information

Molecular Formula
C35H39BrN2O5S
SMILES
COC1=CC=C(C=C1)CS[C@@H]2C/C(=N/OCC3=CC=CC=C3)/C[C@@H]4[C@]25C[C@H](NCC6=CC(=C(C(=C56)O4)Br)OCC7CC7)CO
InChI
InChI=1S/C35H39BrN2O5S/c1-40-28-11-9-24(10-12-28)21-44-31-15-26(38-42-20-22-5-3-2-4-6-22)14-30-35(31)16-27(18-39)37-17-25-13-29(41-19-23-7-8-23)33(36)34(43-30)32(25)35/h2-6,9-13,23,27,30-31,37,39H,7-8,14-21H2,1H3/b38-26+/t27-,30+,31+,35+/m0/s1
InChIKey
WOAYDXMBHOUEQZ-GJEPMKPZSA-N
Compound name
[(1R,3S,12R,14E,16R)-9-bromo-8-(cyclopropylmethoxy)-16-[(4-methoxyphenyl)methylsulfanyl]-14-phenylmethoxyimino-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6,8,10(17)-trien-3-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

0
Patents

678.17633 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 679.18361 234.9
[M+Na]+ 701.16555 238.2
[M+NH4]+ 696.21015 239.7
[M+K]+ 717.13949 235.5
[M-H]- 677.16905 245.7
[M+Na-2H]- 699.15100 238.5
[M]+ 678.17578 239.0
[M]- 678.17688 239.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.