CID 135936254

Baculiferin b

Structural Information

Molecular Formula
C40H27NO14S
SMILES
C1=CC(=CC=C1CCN2C3=C(C(=O)C4=CC(=C(C=C4C3=C5C2=C(C(=O)C6=CC(=C(C=C65)O)O)C7=CC(=C(C=C7)O)OS(=O)(=O)O)O)O)C8=CC(=C(C=C8)O)O)O
InChI
InChI=1S/C40H27NO14S/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)27(45)11-18)39(50)23-15-30(48)28(46)13-21(23)35(37)36-22-14-29(47)31(49)16-24(22)40(51)34(38(36)41)19-4-8-26(44)32(12-19)55-56(52,53)54/h1-8,11-16,42-49H,9-10H2,(H,52,53,54)
InChIKey
RSCDHCTUBRPIPB-UHFFFAOYSA-N
Compound name
[5-[14-(3,4-dihydroxyphenyl)-5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-9,15-dioxo-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1,3,5,7,10,13,16,18,20-nonaen-10-yl]-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

777.11523 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 778.12251 262.1
[M+Na]+ 800.10445 275.9
[M-H]- 776.10795 264.2
[M+NH4]+ 795.14905 268.0
[M+K]+ 816.07839 264.5
[M+H-H2O]+ 760.11249 248.8
[M+HCOO]- 822.11343 269.2
[M+CH3COO]- 836.12908 272.3
[M+Na-2H]- 798.08990 274.9
[M]+ 777.11468 291.5
[M]- 777.11578 291.5
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.