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 282.9
[M+Na]+ 921.45669 286.5
[M-H]- 897.46019 285.5
[M+NH4]+ 916.50129 285.7
[M+K]+ 937.43063 273.3
[M+H-H2O]+ 881.46473 271.4
[M+HCOO]- 943.46567 286.6
[M+CH3COO]- 957.48132 289.4
[M+Na-2H]- 919.44214 319.5
[M]+ 898.46692 305.1
[M]- 898.46802 305.1
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.