CID 135554523

Brn 5418603

Structural Information

Molecular Formula
C46H64N2O13
SMILES
CCCCC(CCC)O/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H64N2O13/c1-12-14-19-30(16-13-2)61-47-22-31-36-41(54)34-33(40(31)53)35-43(28(8)39(34)52)60-46(10,44(35)55)58-21-20-32(57-11)25(5)42(59-29(9)49)27(7)38(51)26(6)37(50)23(3)17-15-18-24(4)45(56)48-36/h15,17-18,20-23,25-27,30,32,37-38,42,50-54H,12-14,16,19H2,1-11H3,(H,48,56)/b17-15+,21-20+,24-18+,47-22+
InChIKey
AWYBPYFQAUNGQR-YMLYEDPPSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-octan-4-yloxyiminomethyl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

852.44086 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.44814 287.4
[M+Na]+ 875.43008 292.8
[M+NH4]+ 870.47468 290.0
[M+K]+ 891.40402 296.3
[M-H]- 851.43358 287.2
[M+Na-2H]- 873.41553 293.4
[M]+ 852.44031 288.9
[M]- 852.44141 288.9
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.