CID 49775783

Trigonothyrin c

Structural Information

Molecular Formula
C38H42O11
SMILES
C[C@H]1C[C@H]2[C@]3([C@@H]([C@H]4[C@]5([C@@H]([C@@H]3[C@@H](C6([C@H]([C@@]2([C@H]1OC(=O)C)O6)OC(=O)C7=CC=CC=C7)C)OC(=O)C8=CC=CC=C8)OC(O4)(O5)C)C(=C)C)C)O
InChI
InChI=1S/C38H42O11/c1-19(2)37-28-21(4)36(42)25-18-20(3)27(43-22(5)39)38(25)33(45-32(41)24-16-12-9-13-17-24)34(6,48-38)29(44-31(40)23-14-10-8-11-15-23)26(36)30(37)47-35(7,46-28)49-37/h8-17,20-21,25-30,33,42H,1,18H2,2-7H3/t20-,21+,25-,26-,27-,28-,29-,30+,33+,34?,35?,36-,37-,38+/m0/s1
InChIKey
UJPINYTVMSLKRV-OQRFURAASA-N
Compound name
[(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-7-acetyloxy-19-benzoyloxy-11-hydroxy-4,8,12,15-tetramethyl-17-prop-1-en-2-yl-5,14,16,18-tetraoxahexacyclo[13.2.1.14,6.02,11.06,10.013,17]nonadecan-3-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.2727 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.27998 249.9
[M+Na]+ 697.26192 252.0
[M-H]- 673.26542 260.9
[M+NH4]+ 692.30652 256.3
[M+K]+ 713.23586 254.8
[M+H-H2O]+ 657.26996 245.6
[M+HCOO]- 719.27090 247.1
[M+CH3COO]- 733.28655 253.3
[M+Na-2H]- 695.24737 251.2
[M]+ 674.27215 264.4
[M]- 674.27325 264.4
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.