CID 46854800

1254956-09-6

Structural Information

Molecular Formula
C37H46O14
SMILES
C[C@H]1C[C@H]2[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)OC(=O)C)C)OC(=O)C)OC(=O)C)(C(=C)C)OC(=O)C5=CC=CC=C5)OC(=O)C)C)O
InChI
InChI=1S/C37H46O14/c1-17(2)36(50-32(43)25-14-12-11-13-15-25)29(46-21(6)39)19(4)35(44)26-16-18(3)28(45-20(5)38)37(26)33(49-24(9)42)34(10,51-37)30(47-22(7)40)27(35)31(36)48-23(8)41/h11-15,18-19,26-31,33,44H,1,16H2,2-10H3/t18-,19+,26-,27-,28-,29-,30-,31+,33+,34+,35-,36-,37+/m0/s1
InChIKey
LBHUCMJWTBGOHY-WWWIWWQGSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12,15-pentaacetyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-9-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

714.28876 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.29604 237.6
[M+Na]+ 737.27798 229.3
[M-H]- 713.28148 233.8
[M+NH4]+ 732.32258 233.5
[M+K]+ 753.25192 207.6
[M+H-H2O]+ 697.28602 261.5
[M+HCOO]- 759.28696 235.4
[M+CH3COO]- 773.30261 274.5
[M+Na-2H]- 735.26343 248.5
[M]+ 714.28821 243.4
[M]- 714.28931 243.4
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.