CID 6476442

[(4-but-3-enylpiperazin-1-yl)-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C51H64N4O13
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C5=C2OC6=CC(=CC(=C6N5)O)N7CCN(CC7)CCC=C)O)/C
InChI
InChI=1S/C51H64N4O13/c1-11-12-17-54-18-20-55(21-19-54)32-23-33(57)39-35(24-32)67-48-40(52-39)36-37-44(60)30(7)47-38(36)49(62)51(9,68-47)65-22-16-34(64-10)27(4)46(66-31(8)56)29(6)43(59)28(5)42(58)25(2)14-13-15-26(3)50(63)53-41(48)45(37)61/h11,13-16,22-25,27-29,34,42-43,46,52,57-61H,1,12,17-21H2,2-10H3,(H,53,63)/b14-13+,22-16+,26-15-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
UDUXSGJFMNBBCA-ZPMVDLLNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-but-3-enylpiperazin-1-yl)-2,15,17,32,37-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(36),2,4,9,19,21,25(37),26(35),28,30,32-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

940.44696 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.45424 285.3
[M+Na]+ 963.43618 291.7
[M-H]- 939.43968 278.7
[M+NH4]+ 958.48078 285.7
[M+K]+ 979.41012 275.2
[M+H-H2O]+ 923.44422 268.8
[M+HCOO]- 985.44516 286.5
[M+CH3COO]- 999.46081 289.2
[M+Na-2H]- 961.42163 294.1
[M]+ 940.44641 301.3
[M]- 940.44751 301.3
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.