CID 102445429

185424-92-4

Structural Information

Molecular Formula
C48H34O31
SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](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(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)OC8=C(C(=C(C=C8C(=O)O)O)O)O)O)O)O)O
InChI
InChI=1S/C48H34O31/c49-17-1-11(2-18(50)29(17)58)43(68)77-40-39-26(74-48(79-45(70)13-5-21(53)31(60)22(54)6-13)41(40)78-44(69)12-3-19(51)30(59)20(52)4-12)10-73-46(71)14-8-25(57)38(75-37-16(42(66)67)9-24(56)33(62)36(37)65)35(64)28(14)27-15(47(72)76-39)7-23(55)32(61)34(27)63/h1-9,26,39-41,48-65H,10H2,(H,66,67)/t26-,39-,40+,41-,48+/m1/s1
InChIKey
HYXQWPAKDBAJLB-DQLQDYHGSA-N
Compound name
3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,21,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(3,4,5-trihydroxybenzoyl)oxy]-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-22-yl]oxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1106.1084 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.1157 318.7
[M+Na]+ 1129.0976 326.7
[M-H]- 1105.1011 325.5
[M+NH4]+ 1124.1422 323.0
[M+K]+ 1145.0716 312.4
[M+H-H2O]+ 1089.1057 308.6
[M+HCOO]- 1151.1066 322.9
[M+CH3COO]- 1165.1223 324.5
[M+Na-2H]- 1127.0831 343.0
[M]+ 1106.1079 336.5
[M]- 1106.1089 336.5
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.