CID 6446050

Brn 1615204

Structural Information

Molecular Formula
C41H65NO16
SMILES
CCCC(=O)OC1C(OC(CC1(C)O)OC2C(OC(C(C2N(C)C)O)OC3C(CC(C(=O)/C=C/C4C(O4)CC(OC(=O)CC(C3OC)OC(=O)C)C)C)CC=O)C)C
InChI
InChI=1S/C41H65NO16/c1-11-12-31(46)56-39-24(5)52-33(20-41(39,7)49)57-36-23(4)53-40(35(48)34(36)42(8)9)58-37-26(15-16-43)17-21(2)27(45)13-14-28-29(55-28)18-22(3)51-32(47)19-30(38(37)50-10)54-25(6)44/h13-14,16,21-24,26,28-30,33-40,48-49H,11-12,15,17-20H2,1-10H3/b14-13+
InChIKey
UHJLHWLKXDXMHZ-BUHFOSPRSA-N
Compound name
[6-[6-[[(14E)-7-acetyloxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy]-4-(dimethylamino)-5-hydroxy-2-methyloxan-3-yl]oxy-4-hydroxy-2,4-dimethyloxan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

827.43036 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.43764 280.0
[M+Na]+ 850.41958 283.1
[M-H]- 826.42308 277.7
[M+NH4]+ 845.46418 280.1
[M+K]+ 866.39352 267.0
[M+H-H2O]+ 810.42762 263.4
[M+HCOO]- 872.42856 281.2
[M+CH3COO]- 886.44421 305.6
[M+Na-2H]- 848.40503 306.5
[M]+ 827.42981 287.2
[M]- 827.43091 287.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe