CID 135459786

Isonicotinoyl, rifamycin

Structural Information

Molecular Formula
C48H59N5O13
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/N5CCN(CC5)C(=O)C6=CC=NC=C6)/C
InChI
InChI=1S/C48H59N5O13/c1-24-11-10-12-25(2)46(61)51-37-32(23-50-53-20-18-52(19-21-53)47(62)31-13-16-49-17-14-31)41(58)34-35(42(37)59)40(57)29(6)44-36(34)45(60)48(8,66-44)64-22-15-33(63-9)26(3)43(65-30(7)54)28(5)39(56)27(4)38(24)55/h10-17,22-24,26-28,33,38-39,43,55-59H,18-21H2,1-9H3,(H,51,61)/b11-10+,22-15+,25-12-,50-23+/t24-,26+,27+,28+,33-,38-,39+,43+,48-/m0/s1
InChIKey
YLFJTJWPTOMKGC-HVDLRDGUSA-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)-[4-(pyridine-4-carbonyl)piperazin-1-yl]iminomethyl]-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

913.41095 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 914.41823 284.7
[M+Na]+ 936.40017 290.5
[M-H]- 912.40367 278.4
[M+NH4]+ 931.44477 284.6
[M+K]+ 952.37411 274.2
[M+H-H2O]+ 896.40821 268.1
[M+HCOO]- 958.40915 285.5
[M+CH3COO]- 972.42480 287.7
[M+Na-2H]- 934.38562 284.8
[M]+ 913.41040 298.9
[M]- 913.41150 298.9
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.