CID 145999968

3,8,12-o triacetylingol 7-benzoate

Structural Information

Molecular Formula
C33H42O9
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(=O)C)OC(=O)C)C
InChI
InChI=1S/C33H42O9/c1-17-14-33-30(41-22(6)36)18(2)15-32(33,42-33)29(37)19(3)27(39-20(4)34)24-25(31(24,7)8)28(40-21(5)35)26(17)38-16-23-12-10-9-11-13-23/h9-14,18-19,24-28,30H,15-16H2,1-8H3/b17-14+/t18-,19+,24-,25+,26+,27+,28-,30-,32-,33-/m0/s1
InChIKey
MKHNLPCFFITAAK-BSAXMBNFSA-N
Compound name
[(1R,3R,4S,5R,7S,8S,9R,10E,12S,13S,14S)-8,13-diacetyloxy-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

582.2829 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.29018 216.1
[M+Na]+ 605.27212 221.3
[M-H]- 581.27562 223.8
[M+NH4]+ 600.31672 216.1
[M+K]+ 621.24606 224.9
[M+H-H2O]+ 565.28016 219.5
[M+HCOO]- 627.28110 221.6
[M+CH3COO]- 641.29675 256.1
[M+Na-2H]- 603.25757 211.5
[M]+ 582.28235 228.9
[M]- 582.28345 228.9
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.