CID 135624058

4-biphenylcarboxylic acid, ((1,2-dihydro-5,6,9,17,19,21-hexahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-2,7-(epoxypentadeca(1,11,13)trienimino)naphtho(2,1-b)furan-8-yl)methylene)hydrazide, 21-acetate

Structural Information

Molecular Formula
C51H57N3O13
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)C5=CC=C(C=C5)C6=CC=CC=C6)\C
InChI
InChI=1S/C51H57N3O13/c1-25-14-13-15-26(2)49(62)53-40-35(24-52-54-50(63)34-20-18-33(19-21-34)32-16-11-10-12-17-32)44(59)37-38(45(40)60)43(58)30(6)47-39(37)48(61)51(8,67-47)65-23-22-36(64-9)27(3)46(66-31(7)55)29(5)42(57)28(4)41(25)56/h10-25,27-29,36,41-42,46,56-60H,1-9H3,(H,53,62)(H,54,63)/b14-13+,23-22+,26-15+,52-24+
InChIKey
GZPQEKLDRIRPAT-QEFITFOVSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-[(4-phenylbenzoyl)hydrazinylidene]methyl]-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

919.38916 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 920.39644 292.9
[M+Na]+ 942.37838 299.3
[M+NH4]+ 937.42298 296.7
[M+K]+ 958.35232 303.2
[M-H]- 918.38188 294.4
[M+Na-2H]- 940.36383 301.6
[M]+ 919.38861 295.7
[M]- 919.38971 295.7
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.