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 269.7
[M+Na]+ 790.35212 275.3
[M-H]- 766.35562 266.4
[M+NH4]+ 785.39672 270.7
[M+K]+ 806.32606 262.5
[M+H-H2O]+ 750.36016 255.6
[M+HCOO]- 812.36110 271.9
[M+CH3COO]- 826.37675 274.6
[M+Na-2H]- 788.33757 276.6
[M]+ 767.36235 284.1
[M]- 767.36345 284.1
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.