CID 135459674

(2s,16s,17s,18r,19r,20r,21s,22r,23s)-8-((e)-{(2e)-[(dimethylamino)methylene]hydrazono}methyl)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-21-yl acetate

Structural Information

Molecular Formula
C41H54N4O12
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/N(C)C)/C
InChI
InChI=1S/C41H54N4O12/c1-19-13-12-14-20(2)40(53)44-31-26(17-42-43-18-45(9)10)35(50)28-29(36(31)51)34(49)24(6)38-30(28)39(52)41(8,57-38)55-16-15-27(54-11)21(3)37(56-25(7)46)23(5)33(48)22(4)32(19)47/h12-19,21-23,27,32-33,37,47-51H,1-11H3,(H,44,53)/b13-12+,16-15+,20-14-,42-17+,43-18+/t19-,21+,22+,23+,27-,32-,33+,37+,41-/m0/s1
InChIKey
OZSFBLXMEPCLHL-ZXKXCYOOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(E)-dimethylaminomethylidenehydrazinylidene]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

1
References

0
Patents

794.37384 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 795.38112 271.7
[M+Na]+ 817.36306 276.9
[M-H]- 793.36656 268.3
[M+NH4]+ 812.40766 272.7
[M+K]+ 833.33700 264.7
[M+H-H2O]+ 777.37110 257.4
[M+HCOO]- 839.37204 273.8
[M+CH3COO]- 853.38769 276.4
[M+Na-2H]- 815.34851 280.1
[M]+ 794.37329 287.1
[M]- 794.37439 287.1
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.