CID 6436403

Brn 1420421

Structural Information

Molecular Formula
C44H70N2O17
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)/C=C/C4=CC=C(O4)[N+](=O)[O-])(C)O)C)C)O)(C)O
InChI
InChI=1S/C44H70N2O17/c1-14-30-44(10,53)37(49)24(4)34(48)22(2)20-42(8,52)39(25(5)35(26(6)40(51)60-30)62-33-21-43(9,56-13)38(50)27(7)58-33)63-41-36(29(45(11)12)19-23(3)57-41)61-32(47)18-16-28-15-17-31(59-28)46(54)55/h15-18,22-27,29-30,33,35-39,41,49-50,52-53H,14,19-21H2,1-13H3/b18-16+
InChIKey
CBMQECIFWTWWFI-FBMGVBCBSA-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] (E)-3-(5-nitrofuran-2-yl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.46747 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.47475 283.5
[M+Na]+ 921.45669 281.8
[M+NH4]+ 916.50129 283.3
[M+K]+ 937.43063 286.9
[M-H]- 897.46019 276.9
[M+Na-2H]- 919.44214 303.1
[M]+ 898.46692 281.9
[M]- 898.46802 281.9
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.