CID 16204834

[hexadecahydroxy-heptaoxo-(3,4,5-trihydroxybenzoyl)oxy-[?]yl] 3,4,5-trihydroxybenzoate

Structural Information

Molecular Formula
C68H48O44
SMILES
C1[C@@H]2[C@@H]3[C@@H]([C@H]([C@@H](O2)O)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)OC([C@@H]([C@H]7OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=O)C(C4C2OC2=C(O4)C(=C(C(=C2)C(=O)O1)C1=C(C(=C(C=C1C(=O)O3)O)O)O)O)(O)O)O)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O
InChI
InChI=1S/C68H48O44/c69-21-1-13(2-22(70)37(21)77)58(88)109-53-51-31-12-101-61(91)17-9-29-50(46(86)36(17)34-16(62(92)107-51)6-26(74)40(80)44(34)84)106-57-49(103-29)20(10-32(76)68(57,98)99)65(95)112-56-54(110-59(89)14-3-23(71)38(78)24(72)4-14)52-30(104-67(56)97)11-100-60(90)15-5-25(73)39(79)43(83)33(15)35-18(63(93)108-52)8-28(42(82)45(35)85)102-48-19(7-27(75)41(81)47(48)87)64(94)111-55(53)66(96)105-31/h1-10,30-31,49,51-57,66-67,69-75,77-87,96-99H,11-12H2/t30-,31-,49?,51-,52-,53+,54+,55-,56-,57?,66-,67?/m1/s1
InChIKey
PNIVJUZYAHGKLM-XJFPMQJXSA-N
Compound name
[(11R,12R,14R,15R,37R,40R,57R,58S,65S)-4,5,6,12,20,21,22,25,31,31,38,46,47,48,51,52-hexadecahydroxy-9,17,32,35,43,55,62-heptaoxo-65-(3,4,5-trihydroxybenzoyl)oxy-2,10,13,16,28,36,39,42,56,59,63-undecaoxadodecacyclo[35.15.6.514,27.111,15.126,30.03,8.018,23.029,34.040,57.044,49.050,54.024,61]pentahexaconta-1(52),3,5,7,18,20,22,24,26,33,44,46,48,50,53,60-hexadecaen-58-yl] 3,4,5-trihydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

42
Patents

1568.1519 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1569.1592 290.9
[M+Na]+ 1591.1411 307.9
[M-H]- 1567.1446 297.1
[M+NH4]+ 1586.1857 298.1
[M+K]+ 1607.1151 292.5
[M+H-H2O]+ 1551.1492 296.7
[M+HCOO]- 1613.1501 298.5
[M+CH3COO]- 1627.1658 299.5
[M+Na-2H]- 1589.1266 308.5
[M]+ 1568.1514 307.2
[M]- 1568.1524 307.2
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.