CID 500451

12-o-(1-adamantanoyl)-isophorbol 13,20=diacetate

Structural Information

Molecular Formula
C35H46O9
SMILES
C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)[C@@]4(CC(=C3)COC(=O)C)O)C)O)OC(=O)C)OC(=O)C56CC7CC(C5)CC(C7)C6
InChI
InChI=1S/C35H46O9/c1-17-7-26-33(40,28(17)38)15-24(16-42-19(3)36)11-25-27-31(5,6)35(27,44-20(4)37)29(18(2)34(25,26)41)43-30(39)32-12-21-8-22(13-32)10-23(9-21)14-32/h7,11,18,21-23,25-27,29,40-41H,8-10,12-16H2,1-6H3/t18-,21?,22?,23?,25+,26-,27-,29-,32?,33+,34-,35-/m1/s1
InChIKey
SAJDQWZKJSABMX-RSFFZTLUSA-N
Compound name
[(1S,2S,6S,10S,11R,13S,14R,15R)-13-acetyloxy-8-(acetyloxymethyl)-1,6-dihydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] adamantane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

610.3142 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32148 231.8
[M+Na]+ 633.30342 234.6
[M-H]- 609.30692 229.3
[M+NH4]+ 628.34802 244.8
[M+K]+ 649.27736 230.1
[M+H-H2O]+ 593.31146 226.8
[M+HCOO]- 655.31240 219.4
[M+CH3COO]- 669.32805 232.5
[M+Na-2H]- 631.28887 232.7
[M]+ 610.31365 237.9
[M]- 610.31475 237.9
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

No patent data available for this compound.