CID 135554489

Brn 0603662

Structural Information

Molecular Formula
C42H57N3O12
SMILES
CCN(CC)/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C42H57N3O12/c1-12-45(13-2)43-19-27-32-37(51)30-29(36(27)50)31-39(25(8)35(30)49)57-42(10,40(31)52)55-18-17-28(54-11)22(5)38(56-26(9)46)24(7)34(48)23(6)33(47)20(3)15-14-16-21(4)41(53)44-32/h14-20,22-24,28,33-34,38,47-51H,12-13H2,1-11H3,(H,44,53)/b15-14+,18-17+,21-16+,43-19+/t20-,22+,23+,24+,28-,33-,34+,38+,42-/m0/s1
InChIKey
IQRZLGYKWLMBQE-ZQTRLKCYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21E)-26-[(E)-(diethylhydrazinylidene)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

0
References

0
Patents

795.3942 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.40148 273.8
[M+Na]+ 818.38342 279.4
[M-H]- 794.38692 270.4
[M+NH4]+ 813.42802 274.8
[M+K]+ 834.35736 266.4
[M+H-H2O]+ 778.39146 259.6
[M+HCOO]- 840.39240 275.9
[M+CH3COO]- 854.40805 278.5
[M+Na-2H]- 816.36887 280.9
[M]+ 795.39365 288.3
[M]- 795.39475 288.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.