CID 73109954

Asterlingulatoside d

Structural Information

Molecular Formula
C57H92O25
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4O)C)C)(C)C)OC8C(C(C(C(O8)CO)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(C(CO1)O)O)O)O
InChI
InChI=1S/C57H92O25/c1-23-43(79-47-42(71)44(28(61)22-74-47)80-46-39(68)34(63)26(59)20-73-46)38(67)41(70)48(76-23)81-45-35(64)27(60)21-75-50(45)82-51(72)57-16-15-52(2,3)17-25(57)24-9-10-31-54(6)13-12-33(78-49-40(69)37(66)36(65)29(19-58)77-49)53(4,5)30(54)11-14-55(31,7)56(24,8)18-32(57)62/h9,23,25-50,58-71H,10-22H2,1-8H3
InChIKey
ZXFNMDBLCLWZIE-UHFFFAOYSA-N
Compound name
[3-[5-[3,5-dihydroxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

78
Patents

1176.5928 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1177.6001 344.3
[M+Na]+ 1199.5820 346.0
[M-H]- 1175.5855 340.5
[M+NH4]+ 1194.6266 344.4
[M+K]+ 1215.5560 338.1
[M+H-H2O]+ 1159.5901 343.8
[M+HCOO]- 1221.5910 344.1
[M+CH3COO]- 1235.6067 345.3
[M+Na-2H]- 1197.5675 371.1
[M]+ 1176.5923 346.7
[M]- 1176.5933 346.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe