CID 86576361

(triacetoxy-dibenzyloxy-hydroxy-isopropenyl-trimethyl-[?]yl) acetate

Structural Information

Molecular Formula
C42H52O12
SMILES
C[C@H]1CC2[C@]3([C@@H]([C@@H]([C@]([C@@H]([C@@H]3[C@@H]([C@@]4([C@H]([C@@]2([C@H]1OC(=O)C)O4)OCC5=CC=CC=C5)C)OC(=O)C)OC(=O)C)(C(=C)C)OCC6=CC=CC=C6)OC(=O)C)C)O
InChI
InChI=1S/C42H52O12/c1-23(2)41(49-22-31-18-14-11-15-19-31)35(51-27(6)44)25(4)40(47)32-20-24(3)34(50-26(5)43)42(32)38(48-21-30-16-12-10-13-17-30)39(9,54-42)36(52-28(7)45)33(40)37(41)53-29(8)46/h10-19,24-25,32-38,47H,1,20-22H2,2-9H3/t24-,25+,32?,33-,34-,35-,36-,37+,38+,39+,40-,41-,42+/m0/s1
InChIKey
RAAQRUZQJZRMQP-CQIYMBFXSA-N
Compound name
[(1R,2S,3S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-8,10,12-triacetyloxy-6-hydroxy-3,7,13-trimethyl-9,15-bis(phenylmethoxy)-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

748.3459 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.35318 275.7
[M+Na]+ 771.33512 273.7
[M-H]- 747.33862 283.6
[M+NH4]+ 766.37972 275.3
[M+K]+ 787.30906 281.3
[M+H-H2O]+ 731.34316 266.9
[M+HCOO]- 793.34410 275.3
[M+CH3COO]- 807.35975 284.2
[M+Na-2H]- 769.32057 268.7
[M]+ 748.34535 290.3
[M]- 748.34645 290.3
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.