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 285.9
[M+Na]+ 903.46139 291.8
[M-H]- 879.46489 282.0
[M+NH4]+ 898.50599 286.6
[M+K]+ 919.43533 277.6
[M+H-H2O]+ 863.46943 271.6
[M+HCOO]- 925.47037 287.4
[M+CH3COO]- 939.48602 289.8
[M+Na-2H]- 901.44684 291.0
[M]+ 880.47162 297.3
[M]- 880.47272 297.3
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.