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]+ 957.44918 283.1
[M+Na]+ 979.43112 291.1
[M-H]- 955.43462 278.5
[M+NH4]+ 974.47572 284.4
[M+K]+ 995.40506 272.0
[M+H-H2O]+ 939.43916 266.9
[M+HCOO]- 1001.4401 285.3
[M+CH3COO]- 1015.4558 288.0
[M+Na-2H]- 977.41657 291.9
[M]+ 956.44135 302.7
[M]- 956.44245 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.