CID 136199849

Baculiferin g

Structural Information

Molecular Formula
C40H27NO20S3
SMILES
C1=CC(=CC=C1CCN2C3=C(C(=O)C4=CC(=C(C=C4C3=C5C2=C(C(=O)C6=CC(=C(C=C65)OS(=O)(=O)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/C40H27NO20S3/c42-20-5-1-17(2-6-20)9-10-41-37-33(18-3-7-25(43)30(11-18)59-62(50,51)52)39(48)23-14-28(46)27(45)13-21(23)35(37)36-22-16-32(61-64(56,57)58)29(47)15-24(22)40(49)34(38(36)41)19-4-8-26(44)31(12-19)60-63(53,54)55/h1-8,11-16,42-47H,9-10H2,(H,50,51,52)(H,53,54,55)(H,56,57,58)
InChIKey
QMAUKHCZUABJNA-UHFFFAOYSA-N
Compound name
[2-hydroxy-5-[5,6,18-trihydroxy-12-[2-(4-hydroxyphenyl)ethyl]-14-(4-hydroxy-3-sulfooxyphenyl)-9,15-dioxo-19-sulfooxy-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

937.0289 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.03618 278.8
[M+Na]+ 960.01812 294.3
[M-H]- 936.02162 283.5
[M+NH4]+ 955.06272 285.7
[M+K]+ 975.99206 279.8
[M+H-H2O]+ 920.02616 268.1
[M+HCOO]- 982.02710 286.5
[M+CH3COO]- 996.04275 289.0
[M+Na-2H]- 958.00357 290.1
[M]+ 937.02835 310.5
[M]- 937.02945 310.5
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.