CID 54681530

Aurantoside b

Structural Information

Molecular Formula
C35H44Cl2N2O15
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)O)O
InChI
InChI=1S/C35H44Cl2N2O15/c1-16(36)12-18(37)10-8-6-4-3-5-7-9-11-20(40)24-26(44)19(13-23(38)42)39(32(24)49)33-31(27(45)21(41)14-50-33)54-34-30(48)28(46)22(15-51-34)53-35-29(47)25(43)17(2)52-35/h3-12,17,19,21-22,25,27-31,33-35,40-41,43,45-48H,13-15H2,1-2H3,(H2,38,42)/b4-3+,7-5+,8-6+,11-9+,16-12+,18-10-,24-20-/t17-,19+,21-,22-,25-,27-,28+,29+,30+,31+,33?,34+,35+/m1/s1
InChIKey
YZIOORMSEXDTKB-MONMVOPGSA-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)-5-[(2S,3S,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]oxy-3,4-dihydroxyoxan-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

802.21185 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.21913 235.3
[M+Na]+ 825.20107 234.2
[M-H]- 801.20457 233.6
[M+NH4]+ 820.24567 235.8
[M+K]+ 841.17501 238.2
[M+H-H2O]+ 785.20911 225.7
[M+HCOO]- 847.21005 237.5
[M+CH3COO]- 861.22570 241.4
[M+Na-2H]- 823.18652 257.0
[M]+ 802.21130 240.2
[M]- 802.21240 240.2
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.