CID 49775782

Trigonothyrin b

Structural Information

Molecular Formula
C36H40O10
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]1O)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/C36H40O10/c1-18(2)35-26-20(4)34(40)23-17-19(3)25(37)36(23)31(42-30(39)22-15-11-8-12-16-22)32(5,45-36)27(41-29(38)21-13-9-7-10-14-21)24(34)28(35)44-33(6,43-26)46-35/h7-16,19-20,23-28,31,37,40H,1,17H2,2-6H3/t19-,20+,23-,24-,25-,26-,27-,28+,31+,32?,33?,34-,35-,36+/m0/s1
InChIKey
DQPAGBJVBCNUEW-BAZFLVABSA-N
Compound name
[(1R,2S,3S,6R,7S,8S,10S,11R,12R,13S,17S,19R)-19-benzoyloxy-7,11-dihydroxy-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

632.26215 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.26943 242.5
[M+Na]+ 655.25137 245.8
[M-H]- 631.25487 253.1
[M+NH4]+ 650.29597 250.3
[M+K]+ 671.22531 247.0
[M+H-H2O]+ 615.25941 237.9
[M+HCOO]- 677.26035 239.9
[M+CH3COO]- 691.27600 246.4
[M+Na-2H]- 653.23682 239.0
[M]+ 632.26160 255.3
[M]- 632.26270 255.3
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.