CID 131874484

Dihydrocephalomannine

Structural Information

Molecular Formula
C45H55NO14
SMILES
CCC(C)C(=O)NC(C1=CC=CC=C1)C(C(=O)OC2CC3(C(C4C(C(CC5C4(CO5)OC(=O)C)O)(C(=O)C(C(=C2C)C3(C)C)OC(=O)C)C)OC(=O)C6=CC=CC=C6)O)O
InChI
InChI=1S/C45H55NO14/c1-9-23(2)39(52)46-33(27-16-12-10-13-17-27)34(50)41(54)58-29-21-45(55)38(59-40(53)28-18-14-11-15-19-28)36-43(8,30(49)20-31-44(36,22-56-31)60-26(5)48)37(51)35(57-25(4)47)32(24(29)3)42(45,6)7/h10-19,23,29-31,33-36,38,49-50,55H,9,20-22H2,1-8H3,(H,46,52)
InChIKey
OKEKLOJNCOIPIT-UHFFFAOYSA-N
Compound name
[4,12-diacetyloxy-1,9-dihydroxy-15-[2-hydroxy-3-(2-methylbutanoylamino)-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

833.36224 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.36952 276.5
[M+Na]+ 856.35146 278.2
[M-H]- 832.35496 278.0
[M+NH4]+ 851.39606 277.8
[M+K]+ 872.32540 271.8
[M+H-H2O]+ 816.35950 269.5
[M+HCOO]- 878.36044 278.7
[M+CH3COO]- 892.37609 280.4
[M+Na-2H]- 854.33691 289.2
[M]+ 833.36169 286.9
[M]- 833.36279 286.9
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

patents stripe