CID 135483887

[[(e)-[(4-aminobenzoyl)hydrazono]methyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C45H54N4O13
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/NC(=O)C5=CC=C(C=C5)N)/C
InChI
InChI=1S/C45H54N4O13/c1-20-11-10-12-21(2)43(57)48-34-29(19-47-49-44(58)27-13-15-28(46)16-14-27)38(54)31-32(39(34)55)37(53)25(6)41-33(31)42(56)45(8,62-41)60-18-17-30(59-9)22(3)40(61-26(7)50)24(5)36(52)23(4)35(20)51/h10-20,22-24,30,35-36,40,51-55H,46H2,1-9H3,(H,48,57)(H,49,58)/b11-10+,18-17+,21-12-,47-19+/t20-,22+,23+,24+,30-,35-,36+,40+,45-/m0/s1
InChIKey
FTXMPGMBARZGMX-GNZGSUNISA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[(4-aminobenzoyl)hydrazinylidene]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

858.3687 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.37598 277.2
[M+Na]+ 881.35792 283.6
[M-H]- 857.36142 274.5
[M+NH4]+ 876.40252 278.8
[M+K]+ 897.33186 271.6
[M+H-H2O]+ 841.36596 262.2
[M+HCOO]- 903.36690 279.8
[M+CH3COO]- 917.38255 282.2
[M+Na-2H]- 879.34337 286.4
[M]+ 858.36815 295.5
[M]- 858.36925 295.5
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.