CID 45276861

Trigochinin b

Structural Information

Molecular Formula
C42H48O14
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)C)OC(=O)C)(C(=C)C)OC(=O)C6=CC=CC=C6)OC(=O)C)C)O
InChI
InChI=1S/C42H48O14/c1-21(2)41(55-37(48)29-18-14-11-15-19-29)33(51-25(6)44)23(4)40(49)30-20-22(3)32(50-24(5)43)42(30)38(54-36(47)28-16-12-10-13-17-28)39(9,56-42)34(52-26(7)45)31(40)35(41)53-27(8)46/h10-19,22-23,30-35,38,49H,1,20H2,2-9H3/t22-,23+,30-,31-,32-,33-,34-,35+,38+,39+,40-,41-,42+/m0/s1
InChIKey
USLNOOFCHMVHFV-CXQXIBKHSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9S,10R,11S,12S,13R,15R)-2,8,10,12-tetraacetyloxy-9-benzoyloxy-6-hydroxy-3,7,13-trimethyl-9-prop-1-en-2-yl-14-oxatetracyclo[11.1.1.01,5.06,11]pentadecan-15-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

776.3044 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 777.31168 252.6
[M+Na]+ 799.29362 250.8
[M-H]- 775.29712 253.2
[M+NH4]+ 794.33822 252.0
[M+K]+ 815.26756 230.6
[M+H-H2O]+ 759.30166 234.4
[M+HCOO]- 821.30260 253.6
[M+CH3COO]- 835.31825 287.9
[M+Na-2H]- 797.27907 269.0
[M]+ 776.30385 267.2
[M]- 776.30495 267.2
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.