CID 16185755

Aulboxdgsvhfpj-scybqdizsa-n

Structural Information

Molecular Formula
C55H36O31
SMILES
C1[C@@H]([C@H](OC2=CC3=C([C@@H]4[C@H]5[C@@H]6[C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C7=C(C(=C(C(=C7O)O)O)C7=C(C(=O)C4(C7C(=O)O5)O3)O)C(=O)O6)O)O)O)C(=C21)O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C55H36O31/c56-14-1-9(2-15(57)34(14)63)45-19(61)3-10-20(81-45)7-21-26(33(10)62)31-47-48-46-22(8-80-50(75)11-4-16(58)35(64)38(67)23(11)24-12(52(77)83-46)5-17(59)36(65)39(24)68)82-51(76)13-6-18(60)37(66)40(69)25(13)27-29(53(78)85-48)28(42(71)44(73)41(27)70)30-32(54(79)84-47)55(31,86-21)49(74)43(30)72/h1-2,4-7,19,22,31-32,45-48,56-73H,3,8H2/t19-,22+,31+,32?,45+,46+,47-,48-,55?/m0/s1
InChIKey
AULBOXDGSVHFPJ-SCYBQDIZSA-N
Compound name
(1R,2R,20R,43R,44S,49R,50S)-7,8,9,12,13,14,25,26,27,30,31,32,35,44,47-pentadecahydroxy-43-(3,4,5-trihydroxyphenyl)-3,18,21,38,42,51,54-heptaoxadodecacyclo[27.21.3.334,50.02,20.05,10.011,16.023,28.033,53.037,49.039,48.041,46.037,56]hexapentaconta-5,7,9,11,13,15,23,25,27,29(53),30,32,34,39(48),40,46-hexadecaene-4,17,22,36,52,55-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1192.124 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1193.1313 319.0
[M+Na]+ 1215.1132 325.1
[M+NH4]+ 1210.1578 322.8
[M+K]+ 1231.0872 331.1
[M-H]- 1191.1167 321.2
[M+Na-2H]- 1213.0987 333.9
[M]+ 1192.1235 322.2
[M]- 1192.1245 322.2
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.