CID 155925777

Trigonolactone d

Structural Information

Molecular Formula
C45H56O14
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)(COC(=O)C7=CC=CC=C7O)O)O)OC(O6)(C8=CC=CC=C8)O)C)CO)O)O)C
InChI
InChI=1S/C45H56O14/c1-25-14-8-5-6-9-15-26(2)37(48)56-34-27(3)20-33-43(34,53)39(50)41(23-46)36(57-41)31-22-42(52,40(51,21-25)24-55-38(49)30-18-12-13-19-32(30)47)35-28(4)44(31,33)59-45(54,58-35)29-16-10-7-11-17-29/h7,10-13,16-20,25-26,28,31,34-36,39,46-47,50-54H,3,5-6,8-9,14-15,21-24H2,1-2,4H3/t25-,26-,28+,31?,34-,35-,36-,39+,40-,41-,42+,43+,44+,45?/m0/s1
InChIKey
GAXVLFLXUIBCAQ-PASNAAJRSA-N
Compound name
[(2S,4R,5S,6S,10S,13S,20S,22S,23R,24S,28R,30R)-5,6,22,23,26-pentahydroxy-4-(hydroxymethyl)-13,20,30-trimethyl-9-methylidene-12-oxo-26-phenyl-3,11,25,27-tetraoxahexacyclo[21.5.1.124,28.02,4.06,10.07,28]triacont-7-en-22-yl]methyl 2-hydroxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

820.367 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.37428 262.5
[M+Na]+ 843.35622 262.9
[M-H]- 819.35972 257.9
[M+NH4]+ 838.40082 260.7
[M+K]+ 859.33016 243.0
[M+H-H2O]+ 803.36426 243.2
[M+HCOO]- 865.36520 262.1
[M+CH3COO]- 879.38085 265.2
[M+Na-2H]- 841.34167 276.0
[M]+ 820.36645 267.8
[M]- 820.36755 267.8
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.