CID 85150444

147103-19-3

Structural Information

Molecular Formula
C44H32O22
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)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)C9=CC(=C(C(=C9)O)O)O
InChI
InChI=1S/C44H32O22/c45-15-7-19(47)30-27(8-15)62-41-17-9-26(54)36(58)37(59)40(17)63-28-6-14(5-25(53)35(28)57)43(60)64-29-10-16-18(46)11-20(48)31(39(16)65-38(29)12-1-21(49)33(55)22(50)2-12)32(30)42(41)66-44(61)13-3-23(51)34(56)24(52)4-13/h1-9,11,29,32,38,41-42,45-59H,10H2
InChIKey
OLBCNYLXXLYHAI-UHFFFAOYSA-N
Compound name
[3,5,15,16,20,21,22,29,31-nonahydroxy-12-oxo-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-33-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

912.13855 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 913.14583 281.2
[M+Na]+ 935.12777 286.6
[M+NH4]+ 930.17237 284.8
[M+K]+ 951.10171 294.3
[M-H]- 911.13127 282.0
[M+Na-2H]- 933.11322 299.5
[M]+ 912.13800 283.6
[M]- 912.13910 283.6
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

patents stripe