CID 54714138

2-[(2s,4z)-4-[(2e,4e,6e,8e,10z,12e,14z)-11,15-dichloro-1-hydroxy-hexadeca-2,4,6,8,10,12,14-heptaenylidene]-1-[(3s,4r,5r)-3-[(2s,3s,4r,5r)-5-[(2s,3s,4s,5r)-3,4-dihydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-3,4-dihydroxy-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-tetrahydropyran-2-yl]-3,5-dioxo-pyrrolidin-2-yl]acetamide

Structural Information

Molecular Formula
C37H46Cl2N2O15
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)O)O
InChI
InChI=1S/C37H46Cl2N2O15/c1-18(38)11-10-13-20(39)12-8-6-4-3-5-7-9-14-22(42)26-28(46)21(15-25(40)44)41(34(26)51)35-33(29(47)23(43)16-52-35)56-36-32(50)30(48)24(17-53-36)55-37-31(49)27(45)19(2)54-37/h3-14,19,21,23-24,27,29-33,35-37,42-43,45,47-50H,15-17H2,1-2H3,(H2,40,44)/b4-3+,7-5+,8-6+,13-10+,14-9+,18-11-,20-12-,26-22-/t19-,21+,23-,24-,27-,29-,30+,31+,32+,33+,35?,36+,37+/m1/s1
InChIKey
XRAUHYGMMDKCCH-RZKPDODZSA-N
Compound name
2-[(2S,4Z)-4-[(2E,4E,6E,8E,10Z,12E,14Z)-11,15-dichloro-1-hydroxyhexadeca-2,4,6,8,10,12,14-heptaenylidene]-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

828.22754 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.23482 239.0
[M+Na]+ 851.21676 237.8
[M-H]- 827.22026 237.5
[M+NH4]+ 846.26136 239.5
[M+K]+ 867.19070 241.6
[M+H-H2O]+ 811.22480 229.2
[M+HCOO]- 873.22574 241.1
[M+CH3COO]- 887.24139 245.0
[M+Na-2H]- 849.20221 260.8
[M]+ 828.22699 243.9
[M]- 828.22809 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.