CID 16130242

[heptahydroxy(dioxo)[?]yl]-nonahydroxy-[?]tetrone

Structural Information

Molecular Formula
C49H30O28
SMILES
C1C(C2[C@@H](OC(=O)C3=CC(=C(C(=C3C4=C(C(=C(C1=C4C(=O)O2)O)O)O)O)O)O)C5C(COC(=O)C6=C(C(=C(C(=C6)C7=C8C9=C(C=C7)OC(=O)C1=C9C(=C(C(=C1C1=C(C(=C(C=C1C(=O)O5)O)O)O)O)O)OC8=O)O)O)O)O)O
InChI
InChI=1S/C49H30O28/c50-14-5-11-19(33(59)31(14)57)24-22-10(29(55)38(64)35(24)61)4-16(52)40(75-48(22)70)43(77-46(11)68)41-17(53)7-72-44(66)13-3-9(28(54)37(63)30(13)56)8-1-2-18-23-21(8)47(69)76-42-26(23)27(49(71)73-18)25(36(62)39(42)65)20-12(45(67)74-41)6-15(51)32(58)34(20)60/h1-3,5-6,16-17,40-41,43,50-65H,4,7H2/t16?,17?,40?,41?,43-/m1/s1
InChIKey
LMGMJMTUSALXRM-SWJOBKIGSA-N
Compound name
26-[(14R)-2,3,4,7,8,9,20-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.2.05,18.06,11]icosa-1(18),2,4,6,8,10-hexaen-14-yl]-15,16,19,20,21,27,32,33,34-nonahydroxy-6,13,25,29-tetraoxaheptacyclo[29.3.1.02,11.05,10.08,17.09,14.018,23]pentatriaconta-1(35),2(11),3,5(10),8,14,16,18,20,22,31,33-dodecaene-7,12,24,30-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1066.0924 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.0997 285.4
[M+Na]+ 1089.0816 291.3
[M-H]- 1065.0851 284.3
[M+NH4]+ 1084.1262 287.4
[M+K]+ 1105.0556 271.2
[M+H-H2O]+ 1049.0897 281.9
[M+HCOO]- 1111.0906 288.1
[M+CH3COO]- 1125.1063 290.2
[M+Na-2H]- 1087.0671 301.6
[M]+ 1066.0919 304.0
[M]- 1066.0929 304.0
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.