CID 49775781

Trigonothyrin a

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)C7=CC=CC=C7)O6)OC(=O)C)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(44-31(40)23-14-10-8-11-15-23)38(25)33(43-22(5)39)34(6,48-38)29(45-32(41)24-16-12-9-13-17-24)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
IXFUQAXURDAWKW-OQRFURAASA-N
Compound name
[(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-19-acetyloxy-3-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-7-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 247.7
[M+Na]+ 697.26192 253.1
[M-H]- 673.26542 258.2
[M+NH4]+ 692.30652 255.5
[M+K]+ 713.23586 248.3
[M+H-H2O]+ 657.26996 245.7
[M+HCOO]- 719.27090 244.6
[M+CH3COO]- 733.28655 250.5
[M+Na-2H]- 695.24737 245.6
[M]+ 674.27215 260.2
[M]- 674.27325 260.2
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.