CID 54681529

Aurantoside a

Structural Information

Molecular Formula
C36H46Cl2N2O15
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](O1)O[C@@H]2CO[C@H]([C@H]([C@H]2O)O)O[C@H]3[C@@H]([C@@H](COC3N4[C@H](C(=O)/C(=C(\C=C\C=C\C=C\C=C\C=C(\C=C(/C)\Cl)/Cl)/O)/C4=O)CC(=O)N)O)O)OC)O
InChI
InChI=1S/C36H46Cl2N2O15/c1-17(37)13-19(38)11-9-7-5-4-6-8-10-12-21(41)25-27(45)20(14-24(39)43)40(33(25)49)34-31(28(46)22(42)15-51-34)55-35-30(48)29(47)23(16-52-35)54-36-32(50-3)26(44)18(2)53-36/h4-13,18,20,22-23,26,28-32,34-36,41-42,44,46-48H,14-16H2,1-3H3,(H2,39,43)/b5-4+,8-6+,9-7+,12-10+,17-13+,19-11-,25-21-/t18-,20+,22-,23-,26-,28-,29+,30+,31+,32+,34?,35+,36+/m1/s1
InChIKey
NLZFTTQPFPQXDX-NTTXVOCMSA-N
Compound name
2-[(2S,4Z)-4-[(2E,4E,6E,8E,10Z,12E)-11,13-dichloro-1-hydroxytetradeca-2,4,6,8,10,12-hexaenylidene]-1-[(3S,4R,5R)-3-[(2S,3S,4R,5R)-3,4-dihydroxy-5-[(2S,3S,4R,5R)-4-hydroxy-3-methoxy-5-methyloxolan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]-3,5-dioxopyrrolidin-2-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

816.22754 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.23482 238.7
[M+Na]+ 839.21676 237.7
[M-H]- 815.22026 237.2
[M+NH4]+ 834.26136 239.3
[M+K]+ 855.19070 240.9
[M+H-H2O]+ 799.22480 229.1
[M+HCOO]- 861.22574 240.9
[M+CH3COO]- 875.24139 244.8
[M+Na-2H]- 837.20221 260.4
[M]+ 816.22699 243.9
[M]- 816.22809 243.9
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.