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

literature stripe

Patent stripe

patents stripe