CID 135511284

Chembl4449794

Structural Information

Molecular Formula
C44H53N3O12
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/NC5=CC=CC=C5)/C
InChI
InChI=1S/C44H53N3O12/c1-21-14-13-15-22(2)43(55)46-34-29(20-45-47-28-16-11-10-12-17-28)38(52)31-32(39(34)53)37(51)26(6)41-33(31)42(54)44(8,59-41)57-19-18-30(56-9)23(3)40(58-27(7)48)25(5)36(50)24(4)35(21)49/h10-21,23-25,30,35-36,40,47,49-53H,1-9H3,(H,46,55)/b14-13+,19-18+,22-15-,45-20+/t21-,23+,24+,25+,30-,35-,36+,40+,44-/m0/s1
InChIKey
LJJRSFWRWWIOAM-JWJRKAKTSA-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-6,23-dioxo-26-[(E)-(phenylhydrazinylidene)methyl]-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

815.3629 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.37018 275.3
[M+Na]+ 838.35212 282.1
[M-H]- 814.35562 272.2
[M+NH4]+ 833.39672 276.8
[M+K]+ 854.32606 269.3
[M+H-H2O]+ 798.36016 260.3
[M+HCOO]- 860.36110 277.8
[M+CH3COO]- 874.37675 280.3
[M+Na-2H]- 836.33757 281.9
[M]+ 815.36235 291.6
[M]- 815.36345 291.6
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.