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 286.7
[M+Na]+ 930.37838 294.4
[M-H]- 906.38188 285.3
[M+NH4]+ 925.42298 289.0
[M+K]+ 946.35232 280.9
[M+H-H2O]+ 890.38642 272.3
[M+HCOO]- 952.38736 289.7
[M+CH3COO]- 966.40301 291.9
[M+Na-2H]- 928.36383 293.8
[M]+ 907.38861 307.0
[M]- 907.38971 307.0
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.