CID 135511313

Af-meo

Structural Information

Molecular Formula
C44H59N3O14
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCCN5CCOCC5)/C
InChI
InChI=1S/C44H59N3O14/c1-22-11-10-12-23(2)43(55)46-34-29(21-45-59-20-16-47-14-18-57-19-15-47)38(52)31-32(39(34)53)37(51)27(6)41-33(31)42(54)44(8,61-41)58-17-13-30(56-9)24(3)40(60-28(7)48)26(5)36(50)25(4)35(22)49/h10-13,17,21-22,24-26,30,35-36,40,49-53H,14-16,18-20H2,1-9H3,(H,46,55)/b11-10+,17-13+,23-12-,45-21+/t22-,24+,25+,26+,30-,35-,36+,40+,44-/m0/s1
InChIKey
WVRCQKBWCSRAEH-FXDNGEGGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-2-morpholin-4-ylethoxyiminomethyl]-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

2
References

0
Patents

853.3997 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.40698 271.7
[M+Na]+ 876.38892 276.4
[M-H]- 852.39242 266.1
[M+NH4]+ 871.43352 271.7
[M+K]+ 892.36286 263.8
[M+H-H2O]+ 836.39696 258.6
[M+HCOO]- 898.39790 272.9
[M+CH3COO]- 912.41355 275.6
[M+Na-2H]- 874.37437 276.1
[M]+ 853.39915 282.2
[M]- 853.40025 282.2
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.