CID 83992

Brn 1420379

Structural Information

Molecular Formula
C42H68N2O17
SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)OC(=O)C4=CC=C(O4)[N+](=O)[O-])(C)O)C)C)O)(C)O
InChI
InChI=1S/C42H68N2O17/c1-14-28-42(10,51)34(46)22(4)31(45)20(2)18-40(8,50)36(23(5)32(24(6)37(48)58-28)59-30-19-41(9,54-13)35(47)25(7)56-30)61-39-33(26(43(11)12)17-21(3)55-39)60-38(49)27-15-16-29(57-27)44(52)53/h15-16,20-26,28,30,32-36,39,46-47,50-51H,14,17-19H2,1-13H3
InChIKey
WKEYAKSXZNFQEW-UHFFFAOYSA-N
Compound name
[4-(dimethylamino)-2-[[14-ethyl-7,12,13-trihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-3,5,7,9,11,13-hexamethyl-2,10-dioxo-oxacyclotetradec-6-yl]oxy]-6-methyloxan-3-yl] 5-nitrofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

872.4518 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 873.45908 279.9
[M+Na]+ 895.44102 283.5
[M-H]- 871.44452 282.4
[M+NH4]+ 890.48562 282.8
[M+K]+ 911.41496 270.6
[M+H-H2O]+ 855.44906 268.6
[M+HCOO]- 917.45000 283.6
[M+CH3COO]- 931.46565 286.5
[M+Na-2H]- 893.42647 316.4
[M]+ 872.45125 302.1
[M]- 872.45235 302.1
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

No patent data available for this compound.