CID 72696548

Trigolin g

Structural Information

Molecular Formula
C43H46O12
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]1O)O4)OC(=O)C5=CC=CC=C5)C)OC(=O)C6=CC=CC=C6)OC(=O)C)(C(=C)C)O)OC(=O)C7=CC=CC=C7)C)O
InChI
InChI=1S/C43H46O12/c1-23(2)41(49)33(52-36(46)27-16-10-7-11-17-27)25(4)42(50)30-22-24(3)32(45)43(30)39(54-38(48)29-20-14-9-15-21-29)40(6,55-43)34(31(42)35(41)51-26(5)44)53-37(47)28-18-12-8-13-19-28/h7-21,24-25,30-35,39,45,49-50H,1,22H2,2-6H3/t24-,25+,30-,31-,32-,33-,34-,35+,39+,40+,41-,42-,43+/m0/s1
InChIKey
PAVQGLRAHALFCJ-VJIGVGMWSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11R,12S,13R,15R)-10-acetyloxy-12,15-dibenzoyloxy-2,6,9-trihydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-8-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

754.29895 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.30623 279.9
[M+Na]+ 777.28817 277.9
[M-H]- 753.29167 288.7
[M+NH4]+ 772.33277 277.6
[M+K]+ 793.26211 285.7
[M+H-H2O]+ 737.29621 269.3
[M+HCOO]- 799.29715 277.6
[M+CH3COO]- 813.31280 281.1
[M+Na-2H]- 775.27362 271.4
[M]+ 754.29840 272.4
[M]- 754.29950 272.4
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.