CID 135483883

41776-56-1

Structural Information

Molecular Formula
C48H68N2O13
SMILES
CCCCCCCCCCO/N=C/C1=C2C(=C3C(=C1O)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]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C48H68N2O13/c1-11-12-13-14-15-16-17-18-23-61-49-25-33-38-43(56)36-35(42(33)55)37-45(31(7)41(36)54)63-48(9,46(37)57)60-24-22-34(59-10)28(4)44(62-32(8)51)30(6)40(53)29(5)39(52)26(2)20-19-21-27(3)47(58)50-38/h19-22,24-26,28-30,34,39-40,44,52-56H,11-18,23H2,1-10H3,(H,50,58)/b20-19+,24-22+,27-21-,49-25+/t26-,28+,29+,30+,34-,39-,40+,44+,48-/m0/s1
InChIKey
SSPHEDDWUYPBGO-RYCDRROQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-decoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

880.47217 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.47945 292.2
[M+Na]+ 903.46139 297.5
[M+NH4]+ 898.50599 294.6
[M+K]+ 919.43533 300.7
[M-H]- 879.46489 291.9
[M+Na-2H]- 901.44684 297.5
[M]+ 880.47162 293.6
[M]- 880.47272 293.6
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.