CID 16170916

[4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C48H32O30
SMILES
C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C7=C6C8=C(C(=C(C=C8C(=O)O7)O)OC9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C48H32O30/c49-17-1-11(2-18(50)29(17)58)42(65)76-40-38-26(72-48(78-44(67)13-5-21(53)31(60)22(54)6-13)41(40)77-43(66)12-3-19(51)30(59)20(52)4-12)10-71-45(68)16-9-23(55)32(61)35(64)36(16)73-37-25(57)8-14-27(34(37)63)28-15(47(70)74-38)7-24(56)33(62)39(28)75-46(14)69/h1-9,26,38,40-41,48-64H,10H2
InChIKey
DOTJYWQAPHIAIF-UHFFFAOYSA-N
Compound name
[4,5,6,22,23,29,30-heptahydroxy-9,19,26-trioxo-14,15-bis[(3,4,5-trihydroxybenzoyl)oxy]-2,10,13,18,25-pentaoxahexacyclo[18.9.3.03,8.012,17.024,32.027,31]dotriaconta-1(29),3,5,7,20,22,24(32),27,30-nonaen-16-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

1088.0979 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.1052 306.5
[M+Na]+ 1111.0871 314.7
[M-H]- 1087.0906 311.5
[M+NH4]+ 1106.1317 311.3
[M+K]+ 1127.0611 302.7
[M+H-H2O]+ 1071.0952 302.3
[M+HCOO]- 1133.0961 311.4
[M+CH3COO]- 1147.1118 313.3
[M+Na-2H]- 1109.0726 329.8
[M]+ 1088.0974 329.3
[M]- 1088.0984 329.3
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

patents stripe