CID 494955

1,6,11-trihydroxy-8-[4-hydroxy-5-[5-hydroxy-4-[5-[4-hydroxy-5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione

Structural Information

Molecular Formula
C55H74O22
SMILES
CC1C(CCC(O1)OC2CC(OC(C2O)C)OC3C(OC(CC3O)OC4CCC(OC4C)OC5CC(OC(C5O)C)OC6C(OC(CC6O)OC7=C8C(=C(C=C7)O)C(=O)C9=C(C8=O)C(CC1=C9C(=CC(=C1)C)O)O)C)C)O
InChI
InChI=1S/C55H74O22/c1-21-14-28-16-32(59)47-49(45(28)31(58)15-21)53(65)46-30(57)8-10-36(48(46)52(47)64)73-42-18-34(61)55(27(7)71-42)77-44-20-38(51(63)25(5)69-44)75-40-13-11-35(23(3)67-40)72-41-17-33(60)54(26(6)70-41)76-43-19-37(50(62)24(4)68-43)74-39-12-9-29(56)22(2)66-39/h8,10,14-15,22-27,29,32-35,37-44,50-51,54-63H,9,11-13,16-20H2,1-7H3
InChIKey
YMSZNAXJMXNNPT-UHFFFAOYSA-N
Compound name
1,6,11-trihydroxy-8-[4-hydroxy-5-[5-hydroxy-4-[5-[4-hydroxy-5-[5-hydroxy-4-(5-hydroxy-6-methyloxan-2-yl)oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3-methyl-5,6-dihydrobenzo[a]anthracene-7,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1086.4672 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1087.4745 317.9
[M+Na]+ 1109.4564 320.5
[M-H]- 1085.4599 314.3
[M+NH4]+ 1104.5010 319.6
[M+K]+ 1125.4304 317.2
[M+H-H2O]+ 1069.4645 319.6
[M+HCOO]- 1131.4654 319.8
[M+CH3COO]- 1145.4811 321.7
[M+Na-2H]- 1107.4419 347.2
[M]+ 1086.4667 332.0
[M]- 1086.4677 332.0
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.