CID 135459776

31-hydroxyrifabutin

Structural Information

Molecular Formula
C46H62N4O12
SMILES
C[C@@H]1[C@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C(C(=NC(=O)/C(=C\C=C\[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C)O)C)O)CO)/C)C5=NC6(CCN(CC6)CC(C)C)NC5=C43)O)O)C)C)OC
InChI
InChI=1S/C46H62N4O12/c1-22(2)20-50-17-15-46(16-18-50)48-34-31-32-39(55)27(7)42-33(31)43(57)45(9,62-42)60-19-14-30(59-10)24(4)41(61-28(8)52)26(6)37(53)25(5)38(54)29(21-51)13-11-12-23(3)44(58)47-36(40(32)56)35(34)49-46/h11-14,19,22,24-26,29-30,37-38,41,48,51,53-56H,15-18,20-21H2,1-10H3/b13-11+,19-14+,23-12-,47-36?/t24-,25+,26-,29-,30+,37-,38-,41-,45+/m1/s1
InChIKey
LZQFMGWSJIXIQT-MACUMHAXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18R,19E,21Z)-2,15,17,32-tetrahydroxy-18-(hydroxymethyl)-11-methoxy-3,7,12,14,16,22-hexamethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

862.4364 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.44368 274.3
[M+Na]+ 885.42562 281.8
[M-H]- 861.42912 269.8
[M+NH4]+ 880.47022 275.2
[M+K]+ 901.39956 265.6
[M+H-H2O]+ 845.43366 254.6
[M+HCOO]- 907.43460 276.1
[M+CH3COO]- 921.45025 279.1
[M+Na-2H]- 883.41107 278.7
[M]+ 862.43585 289.1
[M]- 862.43695 289.1
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.