CID 16186170

2-[[heptahydroxy-dioxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl]oxycarbonyl-tetrahydroxy-trioxo-[?]yl]acetic acid

Structural Information

Molecular Formula
C48H34O31
SMILES
C1C2[C@H](C([C@H]([C@@H](O2)OC(=O)C3=CC(=C4C(=C3)OC(=O)C(C5[C@@H](C(=O)OC6=C5C(=CC(=C6O)O)C(=O)O4)O)CC(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9)O)O)O)O
InChI
InChI=1S/C48H34O31/c49-16-1-10(2-17(50)29(16)56)41(65)73-21-7-14-26(35(62)32(21)59)25-12(5-18(51)30(57)34(25)61)43(67)72-9-23-33(60)40(78-46(14)70)37(64)48(75-23)79-42(66)11-3-20(53)38-22(4-11)74-44(68)15(8-24(54)55)27-28-13(45(69)76-38)6-19(52)31(58)39(28)77-47(71)36(27)63/h1-7,15,23,27,33,36-37,40,48-53,56-64H,8-9H2,(H,54,55)/t15?,23?,27?,33-,36+,37-,40?,48+/m1/s1
InChIKey
XFZJSNRIXHTZNE-HLFYJMGLSA-N
Compound name
2-[(14S)-7-[[(21S,22R,23R)-7,8,11,12,13,22,23-heptahydroxy-3,16-dioxo-6-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl]oxycarbonyl]-5,14,18,19-tetrahydroxy-2,11,15-trioxo-3,10,16-trioxatetracyclo[11.7.1.04,9.017,21]henicosa-1(20),4,6,8,17(21),18-hexaen-12-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1106.1084 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1107.1157 314.1
[M+Na]+ 1129.0976 320.6
[M-H]- 1105.1011 316.8
[M+NH4]+ 1124.1422 317.3
[M+K]+ 1145.0716 306.2
[M+H-H2O]+ 1089.1057 309.1
[M+HCOO]- 1151.1066 317.3
[M+CH3COO]- 1165.1223 319.0
[M+Na-2H]- 1127.0831 336.6
[M]+ 1106.1079 330.8
[M]- 1106.1089 330.8
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

No patent data available for this compound.