CID 155924244

Trigonolactone e

Structural Information

Molecular Formula
C38H52O12
SMILES
C[C@H]1CCCCCC[C@@H](C(=O)O[C@H]2C(=C)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/C38H52O12/c1-21-12-8-5-6-9-13-22(2)31(41)47-28-23(3)16-27-36(28,45)32(42)34(20-40)30(48-34)26-18-35(44,33(43,17-21)19-39)29-24(4)37(26,27)50-38(46,49-29)25-14-10-7-11-15-25/h7,10-11,14-16,21-22,24,26,28-30,32,39-40,42-46H,3,5-6,8-9,12-13,17-20H2,1-2,4H3/t21-,22-,24+,26?,28-,29-,30-,32+,33-,34-,35+,36+,37+,38?/m0/s1
InChIKey
LQDTVRVLNSHDOI-BVEVMSLHSA-N
Compound name
(2S,4R,5S,6S,10S,13S,20S,22S,23R,24S,28R,30R)-5,6,22,23,26-pentahydroxy-4,22-bis(hydroxymethyl)-13,20,30-trimethyl-9-methylidene-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

700.3459 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 701.35318 242.2
[M+Na]+ 723.33512 241.8
[M-H]- 699.33862 235.7
[M+NH4]+ 718.37972 239.6
[M+K]+ 739.30906 223.6
[M+H-H2O]+ 683.34316 224.1
[M+HCOO]- 745.34410 241.6
[M+CH3COO]- 759.35975 245.2
[M+Na-2H]- 721.32057 255.3
[M]+ 700.34535 242.5
[M]- 700.34645 242.5
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.