CID 135474577

148236-02-6

Structural Information

Molecular Formula
C51H64N4O14
SMILES
CCOCCN1CCN(CC1)C2=CC(=O)C3=NC4=C5C6=C(C(=C7C5=C([C@](O7)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)NC(=C4OC3=C2)C6=O)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O)C)O
InChI
InChI=1S/C51H64N4O14/c1-11-65-22-20-54-16-18-55(19-17-54)32-23-33(57)39-35(24-32)68-48-40(52-39)36-37-44(60)30(7)47-38(36)49(62)51(9,69-47)66-21-15-34(64-10)27(4)46(67-31(8)56)29(6)43(59)28(5)42(58)25(2)13-12-14-26(3)50(63)53-41(48)45(37)61/h12-15,21,23-25,27-29,34,42-43,46,58-60,62H,11,16-20,22H2,1-10H3,(H,53,63)/b13-12+,21-15+,26-14-/t25-,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
ZNFILUTWBUAFGP-ZWNIZEGHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-[4-(2-ethoxyethyl)piperazin-1-yl]-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

956.4419 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.449176 283.1
[M+Na]+ 979.431118 291.1
[M-H]- 955.434624 278.5
[M+NH4]+ 974.475723 284.4
[M+K]+ 995.405058 272.0
[M+H-H2O]+ 939.439160 266.9
[M+HCOO]- 1001.440101 285.3
[M+CH3COO]- 1015.455751 288.0
[M+Na-2H]- 977.416566 291.9
[M]+ 956.44135142 302.7
[M]- 956.44244858 302.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.