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

59
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 238.4
[M+Na]+ 701.16555 242.9
[M-H]- 677.16905 250.8
[M+NH4]+ 696.21015 240.7
[M+K]+ 717.13949 236.9
[M+H-H2O]+ 661.17359 237.2
[M+HCOO]- 723.17453 242.4
[M+CH3COO]- 737.19018 243.3
[M+Na-2H]- 699.15100 237.2
[M]+ 678.17578 257.6
[M]- 678.17688 257.6
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

patents stripe