CID 54714140

2-[(2s,4z)-4-[(2e,4e,6e,8z,10e,12e,14z)-9,15-dichloro-1-hydroxy-hexadeca-2,4,6,8,10,12,14-heptaenylidene]-1-[(3s,4r,5r)-3-[(2s,3s,4r,5r)-3,4-dihydroxy-5-[(2s,3s,4r,5r)-4-hydroxy-3-methoxy-5-methyl-tetrahydrofuran-2-yl]oxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]-3,5-dioxo-pyrrolidin-2-yl]acetamide

Structural Information

Molecular Formula
C38H48Cl2N2O15
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=C(\C)/Cl)/Cl)/O)/C4=O)CC(=O)N)O)O)OC)O
InChI
InChI=1S/C38H48Cl2N2O15/c1-19(39)12-8-7-10-14-21(40)13-9-5-4-6-11-15-23(43)27-29(47)22(16-26(41)45)42(35(27)51)36-33(30(48)24(44)17-53-36)57-37-32(50)31(49)25(18-54-37)56-38-34(52-3)28(46)20(2)55-38/h4-15,20,22,24-25,28,30-34,36-38,43-44,46,48-50H,16-18H2,1-3H3,(H2,41,45)/b6-4+,8-7+,9-5+,14-10+,15-11+,19-12-,21-13-,27-23-/t20-,22+,24-,25-,28-,30-,31+,32+,33+,34+,36?,37+,38+/m1/s1
InChIKey
SYOMCUADLCTMGE-YVFBPEFGSA-N
Compound name
2-[(2S,4Z)-4-[(2E,4E,6E,8Z,10E,12E,14Z)-9,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaenylidene]-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

842.24316 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 843.25044 242.4
[M+Na]+ 865.23238 241.4
[M-H]- 841.23588 241.1
[M+NH4]+ 860.27698 243.0
[M+K]+ 881.20632 244.3
[M+H-H2O]+ 825.24042 232.6
[M+HCOO]- 887.24136 244.5
[M+CH3COO]- 901.25701 248.3
[M+Na-2H]- 863.21783 264.2
[M]+ 842.24261 247.6
[M]- 842.24371 247.6
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.