CID 86576387

(triacetoxy-benzyloxy-dihydroxy-isopropenyl-trimethyl-[?]yl) acetate

Structural Information

Molecular Formula
C35H46O12
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]1O)O4)OC(=O)C)C)OC(=O)C)OC(=O)C)(C(=C)C)OCC5=CC=CC=C5)OC(=O)C)C)O
InChI
InChI=1S/C35H46O12/c1-17(2)34(42-16-24-13-11-10-12-14-24)28(43-20(5)36)19(4)33(41)25-15-18(3)27(40)35(25)31(46-23(8)39)32(9,47-35)29(44-21(6)37)26(33)30(34)45-22(7)38/h10-14,18-19,25-31,40-41H,1,15-16H2,2-9H3/t18-,19+,25?,26-,27-,28-,29-,30+,31+,32+,33-,34-,35+/m0/s1
InChIKey
SELGGQLGPSWWAV-GLWUJEQSSA-N
Compound name
[(1R,2S,3S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-10,12,15-triacetyloxy-2,6-dihydroxy-3,7,13-trimethyl-9-phenylmethoxy-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

658.29895 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.30623 258.6
[M+Na]+ 681.28817 260.9
[M-H]- 657.29167 263.6
[M+NH4]+ 676.33277 263.7
[M+K]+ 697.26211 263.0
[M+H-H2O]+ 641.29621 255.7
[M+HCOO]- 703.29715 256.7
[M+CH3COO]- 717.31280 266.4
[M+Na-2H]- 679.27362 254.5
[M]+ 658.29840 270.9
[M]- 658.29950 270.9
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.