CID 72696546

Trigolin e

Structural Information

Molecular Formula
C40H46O13
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)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)(C(=C)C)O)OC(=O)C)C)O
InChI
InChI=1S/C40H46O13/c1-20(2)38(46)31(49-24(6)42)22(4)39(47)28-19-21(3)30(48-23(5)41)40(28)36(52-35(45)27-17-13-10-14-18-27)37(8,53-40)32(29(39)33(38)50-25(7)43)51-34(44)26-15-11-9-12-16-26/h9-18,21-22,28-33,36,46-47H,1,19H2,2-8H3/t21-,22+,28-,29-,30-,31-,32-,33+,36+,37+,38-,39-,40+/m0/s1
InChIKey
KFRNVCSSPVRGHW-OCTBZWLUSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-2,8,10-triacetyloxy-15-benzoyloxy-6,9-dihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-12-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.2938 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.30108 269.8
[M+Na]+ 757.28302 267.6
[M-H]- 733.28652 276.8
[M+NH4]+ 752.32762 269.1
[M+K]+ 773.25696 276.7
[M+H-H2O]+ 717.29106 262.1
[M+HCOO]- 779.29200 268.0
[M+CH3COO]- 793.30765 280.2
[M+Na-2H]- 755.26847 263.8
[M]+ 734.29325 261.3
[M]- 734.29435 261.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.