CID 145998411

8-o-methylingol-3,12-diacetate-7-benzoate

Structural Information

Molecular Formula
C32H42O8
SMILES
C[C@H]1C[C@]23C(=O)[C@@H]([C@H]([C@@H]4[C@@H](C4(C)C)[C@@H]([C@@H](/C(=C/[C@@]2([C@H]1OC(=O)C)O3)/C)OCC5=CC=CC=C5)OC)OC(=O)C)C
InChI
InChI=1S/C32H42O8/c1-17-14-32-29(39-21(5)34)18(2)15-31(32,40-32)28(35)19(3)26(38-20(4)33)23-24(30(23,6)7)27(36-8)25(17)37-16-22-12-10-9-11-13-22/h9-14,18-19,23-27,29H,15-16H2,1-8H3/b17-14+/t18-,19+,23-,24+,25+,26+,27-,29-,31-,32-/m0/s1
InChIKey
FAOXYIIWSWBYRB-MQMHOKJZSA-N
Compound name
[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-13-acetyloxy-8-methoxy-3,6,6,10,14-pentamethyl-2-oxo-9-phenylmethoxy-16-oxatetracyclo[10.3.1.01,12.05,7]hexadec-10-en-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

554.28796 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.29524 212.9
[M+Na]+ 577.27718 218.7
[M-H]- 553.28068 220.8
[M+NH4]+ 572.32178 214.0
[M+K]+ 593.25112 222.0
[M+H-H2O]+ 537.28522 215.6
[M+HCOO]- 599.28616 219.3
[M+CH3COO]- 613.30181 252.2
[M+Na-2H]- 575.26263 208.8
[M]+ 554.28741 225.1
[M]- 554.28851 225.1
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.