CID 135848707

Brn 5403262

Structural Information

Molecular Formula
C50H57N3O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/NC(=O)CC5=CC=CC6=CC=CC=C65)\C
InChI
InChI=1S/C50H57N3O13/c1-24-14-12-15-25(2)49(62)52-40-34(23-51-53-36(55)22-32-18-13-17-31-16-10-11-19-33(31)32)44(59)37-38(45(40)60)43(58)29(6)47-39(37)48(61)50(8,66-47)64-21-20-35(63-9)26(3)46(65-30(7)54)28(5)42(57)27(4)41(24)56/h10-21,23-24,26-28,35,41-42,46,56-60H,22H2,1-9H3,(H,52,62)(H,53,55)/b14-12+,21-20+,25-15+,51-23+
InChIKey
FBXOPJORBCTZJV-WQYFVGGISA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[(E)-[(2-naphthalen-1-ylacetyl)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

0
References

0
Patents

907.38916 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.39644 291.6
[M+Na]+ 930.37838 298.2
[M+NH4]+ 925.42298 295.4
[M+K]+ 946.35232 302.1
[M-H]- 906.38188 293.3
[M+Na-2H]- 928.36383 299.8
[M]+ 907.38861 294.4
[M]- 907.38971 294.4
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.