CID 72696424

Trigolin b

Structural Information

Molecular Formula
C38H44O12
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)O)(C(=C)C)O)OC(=O)C6=CC=CC=C6)C)O
InChI
InChI=1S/C38H44O12/c1-19(2)36(44)28(41)27-31(47-23(6)40)35(7)34(49-33(43)25-16-12-9-13-17-25)38(50-35)26(18-20(3)29(38)46-22(5)39)37(27,45)21(4)30(36)48-32(42)24-14-10-8-11-15-24/h8-17,20-21,26-31,34,41,44-45H,1,18H2,2-7H3/t20-,21+,26-,27+,28+,29-,30-,31-,34+,35+,36+,37-,38+/m0/s1
InChIKey
DANCYSRUGMFZQS-SPFQSFTPSA-N
Compound name
[(1R,2S,3S,5S,6R,7R,8S,9R,10R,11R,12S,13R,15R)-2,12-diacetyloxy-15-benzoyloxy-6,9,10-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

692.28326 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.29054 264.4
[M+Na]+ 715.27248 263.2
[M-H]- 691.27598 270.8
[M+NH4]+ 710.31708 265.0
[M+K]+ 731.24642 270.6
[M+H-H2O]+ 675.28052 256.4
[M+HCOO]- 737.28146 262.5
[M+CH3COO]- 751.29711 272.2
[M+Na-2H]- 713.25793 258.3
[M]+ 692.28271 275.3
[M]- 692.28381 275.3
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.