CID 135459785

N-methyl-1-naphtyl-piperazyl, rifamycin

Structural Information

Molecular Formula
C52H62N4O12
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)C6=CC=CC7=CC=CC=C76)/C
InChI
InChI=1S/C52H62N4O12/c1-27-14-12-15-28(2)51(64)54-42-36(26-53-56-23-21-55(22-24-56)37-19-13-17-34-16-10-11-18-35(34)37)46(61)39-40(47(42)62)45(60)32(6)49-41(39)50(63)52(8,68-49)66-25-20-38(65-9)29(3)48(67-33(7)57)31(5)44(59)30(4)43(27)58/h10-20,25-27,29-31,38,43-44,48,58-62H,21-24H2,1-9H3,(H,54,64)/b14-12+,25-20+,28-15-,53-26+/t27-,29+,30+,31+,38-,43-,44+,48+,52-/m0/s1
InChIKey
LTPUKNJYGOFRNM-SEXMGXFSSA-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-26-[(E)-(4-naphthalen-1-ylpiperazin-1-yl)iminomethyl]-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

934.4364 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.44368 292.0
[M+Na]+ 957.42562 299.7
[M-H]- 933.42912 287.7
[M+NH4]+ 952.47022 293.2
[M+K]+ 973.39956 284.1
[M+H-H2O]+ 917.43366 276.7
[M+HCOO]- 979.43460 293.9
[M+CH3COO]- 993.45025 295.9
[M+Na-2H]- 955.41107 293.8
[M]+ 934.43585 309.4
[M]- 934.43695 309.4
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.