CID 135483775

Nsc 143445

Structural Information

Molecular Formula
C40H53N3O12
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/N(C)C)/C
InChI
InChI=1S/C40H53N3O12/c1-18-13-12-14-19(2)39(51)42-30-25(17-41-43(9)10)34(48)27-28(35(30)49)33(47)23(6)37-29(27)38(50)40(8,55-37)53-16-15-26(52-11)20(3)36(54-24(7)44)22(5)32(46)21(4)31(18)45/h12-18,20-22,26,31-32,36,45-49H,1-11H3,(H,42,51)/b13-12+,16-15+,19-14-,41-17+/t18-,20+,21+,22+,26-,31-,32+,36+,40-/m0/s1
InChIKey
WAUUAUIPGORSGR-DQBGJZPTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dimethylhydrazinylidene)methyl]-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

3
References

0
Patents

767.3629 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 768.37018 273.0
[M+Na]+ 790.35212 278.6
[M+NH4]+ 785.39672 275.9
[M+K]+ 806.32606 282.3
[M-H]- 766.35562 272.9
[M+Na-2H]- 788.33757 279.4
[M]+ 767.36235 274.6
[M]- 767.36345 274.6
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.