CID 16131994

Hexadecahydroxy[?]hexone

Structural Information

Molecular Formula
C48H28O29
SMILES
C1[C@@H]2C([C@H]3[C@H](C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C8C9=C7C(=O)OC2=C9C(=C(C(=C2)O)C2=C(C(=C(C=C2C(=O)O1)O)O)O)C(=O)O8)O)O)O)O)O
InChI
InChI=1S/C48H28O29/c49-11-5-16-23-25-27(46(68)72-16)24-21-10(4-15(53)31(57)35(21)61)43(65)74-38-17(6-71-42(64)7-1-12(50)30(56)34(60)20(7)22(11)26(23)47(69)75-39(25)37(63)36(24)62)73-48(70)41-40(38)76-44(66)8-2-13(51)28(54)32(58)18(8)19-9(45(67)77-41)3-14(52)29(55)33(19)59/h1-5,17,38,40-41,48-63,70H,6H2/t17-,38?,40+,41-,48?/m1/s1
InChIKey
LMIBIMUSUFYFJN-SCLKWMPESA-N
Compound name
(35R,38R,55S)-6,7,8,11,12,24,27,28,29,37,43,44,45,48,49,50-hexadecahydroxy-2,14,21,33,36,39,54-heptaoxaundecacyclo[33.20.0.04,9.010,19.013,18.016,25.017,22.026,31.038,55.041,46.047,52]pentapentaconta-4,6,8,10,12,16(25),17(22),18,23,26,28,30,41,43,45,47,49,51-octadecaene-3,15,20,32,40,53-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1068.0717 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1069.0790 290.7
[M+Na]+ 1091.0609 301.7
[M-H]- 1067.0644 292.7
[M+NH4]+ 1086.1055 296.0
[M+K]+ 1107.0349 288.5
[M+H-H2O]+ 1051.0690 292.9
[M+HCOO]- 1113.0699 296.5
[M+CH3COO]- 1127.0856 298.5
[M+Na-2H]- 1089.0464 311.9
[M]+ 1068.0712 314.3
[M]- 1068.0722 314.3
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.