CID 16130241

(30r)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone

Structural Information

Molecular Formula
C48H28O30
SMILES
C1C2C(C3[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=C(C(=C(C(=C6)C7=C(C(=C8C9=C7C(=O)OC2=C(C(=C(C3=C(C(=C(C=C3C(=O)O1)O)O)O)C(=C92)C(=O)O8)O)O)O)O)O)O)O
InChI
InChI=1S/C48H28O30/c49-11-2-7-18(31(59)28(11)56)19-23-21-20-22(46(69)75-39(21)36(64)33(19)61)15(32(60)35(63)38(20)76-47(23)70)6-1-10(25(53)34(62)24(6)52)45(68)74-37-14(5-72-42(7)65)73-48(71)41-40(37)77-43(66)8-3-12(50)26(54)29(57)16(8)17-9(44(67)78-41)4-13(51)27(55)30(17)58/h1-4,14,37,40-41,48-64,71H,5H2/t14?,37?,40?,41-,48?/m1/s1
InChIKey
FECYMBSBGFWDCS-FBBSZVRHSA-N
Compound name
(30R)-3,4,15,16,19,20,21,29,35,36,37,40,41,42,52,53,54-heptadecahydroxy-6,13,25,28,31,46,49-heptaoxaundecacyclo[49.3.1.02,11.05,10.08,17.09,14.018,23.027,48.030,47.033,38.039,44]pentapentaconta-1(55),2,4,8,10,14,16,18,20,22,33,35,37,39,41,43,51,53-octadecaene-7,12,24,32,45,50-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1084.0665 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1085.0738 290.5
[M+Na]+ 1107.0557 301.9
[M-H]- 1083.0592 292.8
[M+NH4]+ 1102.1003 295.9
[M+K]+ 1123.0297 288.8
[M+H-H2O]+ 1067.0638 293.4
[M+HCOO]- 1129.0647 296.4
[M+CH3COO]- 1143.0804 298.4
[M+Na-2H]- 1105.0412 311.6
[M]+ 1084.0660 313.4
[M]- 1084.0670 313.4
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.