CID 131751861

Zizyphin

Structural Information

Molecular Formula
C51H80O18
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C7C(CC(OC78CC6(C5(CCC4C3(C)C)C)CO8)C=C(C)C)(C)OC9C(C(C(C(O9)C)O)OC(=O)C)OC(=O)C)C)O)O)O)O)O
InChI
InChI=1S/C51H80O18/c1-23(2)18-28-19-49(11,69-45-41(65-27(6)53)39(64-26(5)52)35(56)25(4)63-45)42-29-12-13-32-47(9)16-15-33(46(7,8)31(47)14-17-48(32,10)50(29)21-51(42,68-28)61-22-50)66-44-40(36(57)30(54)20-60-44)67-43-38(59)37(58)34(55)24(3)62-43/h18,24-25,28-45,54-59H,12-17,19-22H2,1-11H3
InChIKey
MHCWKKSYGWYURT-UHFFFAOYSA-N
Compound name
[3-acetyloxy-2-[[7-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-2,6,6,10,16-pentamethyl-18-(2-methylprop-1-enyl)-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-16-yl]oxy]-5-hydroxy-6-methyloxan-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

980.5345 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 981.54178 312.5
[M+Na]+ 1003.5237 311.5
[M-H]- 979.52722 311.3
[M+NH4]+ 998.56832 313.0
[M+K]+ 1019.4977 310.7
[M+H-H2O]+ 963.53176 309.8
[M+HCOO]- 1025.5327 313.3
[M+CH3COO]- 1039.5484 315.4
[M+Na-2H]- 1001.5092 332.6
[M]+ 980.53395 317.5
[M]- 980.53505 317.5
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