CID 135554534

2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-1,11(2h)-dione, 5,6,9,17,19,21-hexahydroxy-2,4,12,16,18,20,22-heptamethyl-23-methoxy-8-((4-hexyl-1-piperazinylimino)methyl)-, 21-acetate

Structural Information

Molecular Formula
C48H68N4O12
SMILES
CCCCCCN1CCN(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/C48H68N4O12/c1-11-12-13-14-19-51-20-22-52(23-21-51)49-25-33-38-43(58)36-35(42(33)57)37-45(31(7)41(36)56)64-48(9,46(37)59)62-24-18-34(61-10)28(4)44(63-32(8)53)30(6)40(55)29(5)39(54)26(2)16-15-17-27(3)47(60)50-38/h15-18,24-26,28-30,34,39-40,44,54-58H,11-14,19-23H2,1-10H3,(H,50,60)/b16-15+,24-18+,27-17+,49-25+
InChIKey
JVCBIWZSZJKPRZ-VQWSRTRPSA-N
Compound name
[(9E,19E,21E)-26-[(E)-(4-hexylpiperazin-1-yl)iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-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

892.4834 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.49068 292.4
[M+Na]+ 915.47262 298.1
[M+NH4]+ 910.51722 295.1
[M+K]+ 931.44656 302.0
[M-H]- 891.47612 292.5
[M+Na-2H]- 913.45807 297.8
[M]+ 892.48285 294.1
[M]- 892.48395 294.1
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.