CID 172920819

[(7s,9e,11s,12r,13s,14r,15r,16r,17s,18r,19e,21z)-2,15,17,27,29-pentahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-26-[(e)-(4-methylpiperazin-1-yl)iminomethyl]-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

Structural Information

Molecular Formula
C43H58N4O13
SMILES
C[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C(C(=C(C(=C43)O)/C=N/N5CCN(CC5)C)NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C)O)C)O)CO)/C)O)O)C)C)OC
InChI
InChI=1S/C43H58N4O13/c1-21-11-10-12-27(20-48)35(51)23(3)34(50)24(4)39(59-26(6)49)22(2)29(57-9)13-18-58-43(7)41(55)32-30-31(36(52)25(5)40(32)60-43)38(54)33(45-42(21)56)28(37(30)53)19-44-47-16-14-46(8)15-17-47/h10-13,18-19,22-24,27,29,34-35,39,48,50-54H,14-17,20H2,1-9H3,(H,45,56)/b12-10+,18-13+,21-11-,44-19+/t22-,23+,24-,27-,29+,34-,35-,39-,43+/m1/s1
InChIKey
ZFKHNHHXRINMOK-GUUABMMASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,27,29-pentahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-26-[(E)-(4-methylpiperazin-1-yl)iminomethyl]-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

838.4 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 839.407276 279.2
[M+Na]+ 861.389218 284.3
[M-H]- 837.392724 272.4
[M+NH4]+ 856.433823 278.8
[M+K]+ 877.363158 270.0
[M+H-H2O]+ 821.397260 263.9
[M+HCOO]- 883.398201 279.8
[M+CH3COO]- 897.413851 282.2
[M+Na-2H]- 859.374666 280.1
[M]+ 838.39945142 289.0
[M]- 838.40054858 289.0
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.