CID 155925547

Trigocheriolide e

Structural Information

Molecular Formula
C38H51ClO12
SMILES
C[C@H]1CCCCCC[C@@H](C(=O)O[C@H]2/C(=C/Cl)/C=C3[C@@]2([C@@H]([C@@]4([C@@H](O4)C5[C@]36[C@@H]([C@@H]([C@](C5)([C@](C1)(CO)O)O)OC(O6)(C7=CC=CC=C7)O)C)CO)O)O)C
InChI
InChI=1S/C38H51ClO12/c1-21-11-7-4-5-8-12-22(2)31(42)48-29-24(18-39)15-27-36(29,46)32(43)34(20-41)30(49-34)26-17-35(45,33(44,16-21)19-40)28-23(3)37(26,27)51-38(47,50-28)25-13-9-6-10-14-25/h6,9-10,13-15,18,21-23,26,28-30,32,40-41,43-47H,4-5,7-8,11-12,16-17,19-20H2,1-3H3/b24-18+/t21-,22-,23+,26?,28-,29-,30-,32+,33-,34-,35+,36+,37+,38?/m0/s1
InChIKey
JYVNSXVCKNDFDM-SDLRHQAUSA-N
Compound name
(2S,4R,5S,6S,9E,10S,13S,20S,22S,23R,24S,28R,30R)-9-(chloromethylidene)-5,6,22,23,26-pentahydroxy-4,22-bis(hydroxymethyl)-13,20,30-trimethyl-26-phenyl-3,11,25,27-tetraoxahexacyclo[21.5.1.124,28.02,4.06,10.07,28]triacont-7-en-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

734.3069 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 735.31418 233.6
[M+Na]+ 757.29612 233.5
[M-H]- 733.29962 227.3
[M+NH4]+ 752.34072 231.3
[M+K]+ 773.27006 215.4
[M+H-H2O]+ 717.30416 215.9
[M+HCOO]- 779.30510 233.4
[M+CH3COO]- 793.32075 237.2
[M+Na-2H]- 755.28157 247.9
[M]+ 734.30635 234.1
[M]- 734.30745 234.1
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.