CID 155925034

Trigocherriolide b

Structural Information

Molecular Formula
C38H51ClO11
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)(C)O)O)OC(O6)(C7=CC=CC=C7)O)C)CO)O)O)C
InChI
InChI=1S/C38H51ClO11/c1-21-12-8-5-6-9-13-22(2)31(41)47-29-24(19-39)16-27-36(29,45)32(42)34(20-40)30(48-34)26-18-35(44,33(4,43)17-21)28-23(3)37(26,27)50-38(46,49-28)25-14-10-7-11-15-25/h7,10-11,14-16,19,21-23,26,28-30,32,40,42-46H,5-6,8-9,12-13,17-18,20H2,1-4H3/b24-19+/t21-,22-,23+,26?,28-,29-,30-,32+,33+,34-,35+,36+,37+,38?/m0/s1
InChIKey
OKLWZMJEHVCNJU-JWHMCXDXSA-N
Compound name
(2S,4R,5S,6S,9E,10S,13S,20S,22R,23R,24S,28R,30R)-9-(chloromethylidene)-5,6,22,23,26-pentahydroxy-4-(hydroxymethyl)-13,20,22,30-tetramethyl-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

718.312 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.31928 232.9
[M+Na]+ 741.30122 233.1
[M-H]- 717.30472 226.9
[M+NH4]+ 736.34582 230.7
[M+K]+ 757.27516 214.5
[M+H-H2O]+ 701.30926 215.2
[M+HCOO]- 763.31020 232.9
[M+CH3COO]- 777.32585 236.7
[M+Na-2H]- 739.28667 247.4
[M]+ 718.31145 234.0
[M]- 718.31255 234.0
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.