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 289.6
[M+Na]+ 915.47262 295.0
[M-H]- 891.47612 283.1
[M+NH4]+ 910.51722 289.3
[M+K]+ 931.44656 279.8
[M+H-H2O]+ 875.48066 274.1
[M+HCOO]- 937.48160 290.1
[M+CH3COO]- 951.49725 292.3
[M+Na-2H]- 913.45807 291.0
[M]+ 892.48285 300.3
[M]- 892.48395 300.3
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.