CID 85131379

147103-18-2

Structural Information

Molecular Formula
C37H28O18
SMILES
C1C2C(OC3=C1C(=CC(=C3C4C(C(C5=CC(=C(C(=C5OC6=CC(=CC(=C6O)O)C(=O)O2)O)O)O)OC7=CC(=CC(=C47)O)O)O)O)O)C8=CC(=C(C(=C8)O)O)O
InChI
InChI=1S/C37H28O18/c38-12-5-16(40)25-22(6-12)52-35-14-7-21(45)30(48)32(50)36(14)53-23-4-11(3-20(44)29(23)47)37(51)54-24-8-13-15(39)9-17(41)26(27(25)31(35)49)34(13)55-33(24)10-1-18(42)28(46)19(43)2-10/h1-7,9,24,27,31,33,35,38-50H,8H2
InChIKey
JENRLNPKDHPCHO-UHFFFAOYSA-N
Compound name
3,5,15,16,20,21,22,29,31,33-decahydroxy-9-(3,4,5-trihydroxyphenyl)-8,11,18,26-tetraoxaheptacyclo[23.7.1.16,10.113,17.02,7.019,24.027,32]pentatriaconta-2,4,6,13,15,17(34),19,21,23,27,29,31-dodecaen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

760.12756 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.13484 255.5
[M+Na]+ 783.11678 263.0
[M-H]- 759.12028 251.7
[M+NH4]+ 778.16138 257.9
[M+K]+ 799.09072 252.7
[M+H-H2O]+ 743.12482 248.8
[M+HCOO]- 805.12576 259.4
[M+CH3COO]- 819.14141 262.6
[M+Na-2H]- 781.10223 270.2
[M]+ 760.12701 273.0
[M]- 760.12811 273.0
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.