CID 135936256

Baculiferin m

Structural Information

Molecular Formula
C34H21NO15S
SMILES
C1=CC(=C(C=C1C2=C3C(=C4C5=CC(=C(C=C5C(=O)C(=C4N3CC(=O)O)C6=CC(=C(C=C6)O)O)O)OS(=O)(=O)O)C7=CC(=C(C=C7C2=O)O)O)O)O
InChI
InChI=1S/C34H21NO15S/c36-18-3-1-12(5-20(18)38)27-31-29(14-7-22(40)23(41)8-16(14)33(27)45)30-15-10-25(50-51(47,48)49)24(42)9-17(15)34(46)28(32(30)35(31)11-26(43)44)13-2-4-19(37)21(39)6-13/h1-10,36-42H,11H2,(H,43,44)(H,47,48,49)
InChIKey
NELPKXPHZAGEQB-UHFFFAOYSA-N
Compound name
2-[10,14-bis(3,4-dihydroxyphenyl)-5,6,18-trihydroxy-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-12-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

715.0632 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.07048 250.6
[M+Na]+ 738.05242 262.1
[M-H]- 714.05592 251.9
[M+NH4]+ 733.09702 255.6
[M+K]+ 754.02636 252.1
[M+H-H2O]+ 698.06046 237.7
[M+HCOO]- 760.06140 257.0
[M+CH3COO]- 774.07705 260.5
[M+Na-2H]- 736.03787 262.9
[M]+ 715.06265 276.2
[M]- 715.06375 276.2
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.