CID 135554536

Brn 5402973

Structural Information

Molecular Formula
C47H66N4O12
SMILES
CCCCCN1CCN(CC1)/N=C/C2=C3C(=C4C(=C2O)C5=C(C(=C4O)C)OC(C5=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N3)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C47H66N4O12/c1-11-12-13-18-50-19-21-51(22-20-50)48-24-32-37-42(57)35-34(41(32)56)36-44(30(7)40(35)55)63-47(9,45(36)58)61-23-17-33(60-10)27(4)43(62-31(8)52)29(6)39(54)28(5)38(53)25(2)15-14-16-26(3)46(59)49-37/h14-17,23-25,27-29,33,38-39,43,53-57H,11-13,18-22H2,1-10H3,(H,49,59)/b15-14+,23-17+,26-16+,48-24+
InChIKey
JVJPEPUPTVCPQZ-BPOHBHPMSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(4-pentylpiperazin-1-yl)iminomethyl]-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

878.4677 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 879.47498 287.6
[M+Na]+ 901.45692 293.0
[M-H]- 877.46042 281.1
[M+NH4]+ 896.50152 287.3
[M+K]+ 917.43086 277.8
[M+H-H2O]+ 861.46496 272.1
[M+HCOO]- 923.46590 288.1
[M+CH3COO]- 937.48155 290.4
[M+Na-2H]- 899.44237 288.9
[M]+ 878.46715 298.3
[M]- 878.46825 298.3
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.