CID 135459684

3-formylrifamycin isonicotinylhydrazone

Structural Information

Molecular Formula
C44H52N4O13
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=NC=C5)/C
InChI
InChI=1S/C44H52N4O13/c1-20-11-10-12-21(2)42(56)47-33-28(19-46-48-43(57)27-13-16-45-17-14-27)37(53)30-31(38(33)54)36(52)25(6)40-32(30)41(55)44(8,61-40)59-18-15-29(58-9)22(3)39(60-26(7)49)24(5)35(51)23(4)34(20)50/h10-20,22-24,29,34-35,39,50-54H,1-9H3,(H,47,56)(H,48,57)/b11-10+,18-15+,21-12-,46-19+/t20-,22+,23+,24+,29-,34-,35+,39+,44-/m0/s1
InChIKey
CKQBSBZAUBPDQB-QPZJDASESA-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-6,23-dioxo-26-[(E)-(pyridine-4-carbonylhydrazinylidene)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

1
References

0
Patents

844.3531 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 845.36038 274.7
[M+Na]+ 867.34232 280.8
[M-H]- 843.34582 270.8
[M+NH4]+ 862.38692 275.7
[M+K]+ 883.31626 267.0
[M+H-H2O]+ 827.35036 259.2
[M+HCOO]- 889.35130 276.7
[M+CH3COO]- 903.36695 279.2
[M+Na-2H]- 865.32777 279.8
[M]+ 844.35255 291.0
[M]- 844.35365 291.0
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.