CID 135511290

[pentahydroxy-methoxy-heptamethyl-[(e)-[methyl(phenyl)hydrazono]methyl]-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C45H55N3O12
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)C5=CC=CC=C5)/C
InChI
InChI=1S/C45H55N3O12/c1-22-15-14-16-23(2)44(56)47-35-30(21-46-48(9)29-17-12-11-13-18-29)39(53)32-33(40(35)54)38(52)27(6)42-34(32)43(55)45(8,60-42)58-20-19-31(57-10)24(3)41(59-28(7)49)26(5)37(51)25(4)36(22)50/h11-22,24-26,31,36-37,41,50-54H,1-10H3,(H,47,56)/b15-14+,20-19+,23-16-,46-21+/t22-,24+,25+,26+,31-,36-,37+,41+,45-/m0/s1
InChIKey
RTWBQHLEWMZULD-KQOIUJBMSA-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-26-[(E)-[methyl(phenyl)hydrazinylidene]methyl]-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

829.3786 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 830.38588 278.3
[M+Na]+ 852.36782 285.1
[M-H]- 828.37132 276.0
[M+NH4]+ 847.41242 280.0
[M+K]+ 868.34176 271.5
[M+H-H2O]+ 812.37586 263.1
[M+HCOO]- 874.37680 280.9
[M+CH3COO]- 888.39245 283.4
[M+Na-2H]- 850.35327 285.5
[M]+ 829.37805 296.3
[M]- 829.37915 296.3
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.