CID 135430512

Krm 1668

Structural Information

Molecular Formula
C51H64N4O13
SMILES
CCC(C)N1CCN(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/C51H64N4O13/c1-12-26(4)54-17-19-55(20-18-54)32-22-33(57)39-35(23-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-21-16-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)24(2)14-13-15-25(3)50(63)53-41(48)45(37)61/h13-16,21-24,26-29,34,42-43,46,58-60,62H,12,17-20H2,1-11H3,(H,53,63)/b14-13+,21-16+,25-15-/t24-,26?,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1
InChIKey
GWADEWYNTVXUNB-RZHLIOQJSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-30-(4-butan-2-ylpiperazin-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

7
References

3
Patents

940.44696 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.45424 281.7
[M+Na]+ 963.43618 289.9
[M-H]- 939.43968 277.9
[M+NH4]+ 958.48078 283.4
[M+K]+ 979.41012 270.5
[M+H-H2O]+ 923.44422 265.1
[M+HCOO]- 985.44516 284.3
[M+CH3COO]- 999.46081 287.0
[M+Na-2H]- 961.42163 291.5
[M]+ 940.44641 304.0
[M]- 940.44751 304.0
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.