CID 136199845

Baculiferin c

Structural Information

Molecular Formula
C40H27NO17S2
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)OS(=O)(=O)O)O
InChI
InChI=1S/C40H27NO17S2/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)31(11-18)57-59(51,52)53)39(49)23-15-29(47)27(45)13-21(23)35(37)36-22-14-28(46)30(48)16-24(22)40(50)34(38(36)41)19-4-8-26(44)32(12-19)58-60(54,55)56/h1-8,11-16,42-48H,9-10H2,(H,51,52,53)(H,54,55,56)
InChIKey
TZEUKVIOCSOUAF-UHFFFAOYSA-N
Compound name
[2-hydroxy-5-[5,6,18,19-tetrahydroxy-12-[2-(4-hydroxyphenyl)ethyl]-14-(4-hydroxy-3-sulfooxyphenyl)-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]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

857.072 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 858.07928 272.4
[M+Na]+ 880.06122 287.1
[M-H]- 856.06472 275.8
[M+NH4]+ 875.10582 278.8
[M+K]+ 896.03516 274.0
[M+H-H2O]+ 840.06926 260.2
[M+HCOO]- 902.07020 279.8
[M+CH3COO]- 916.08585 282.6
[M+Na-2H]- 878.04667 284.2
[M]+ 857.07145 303.3
[M]- 857.07255 303.3
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.