CID 172920778

Rifapentine impurity 17

Structural Information

Molecular Formula
C46H62N4O12
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)O)C)C)O)O)/C=N/N5CCN(CC5)C6CCCC6)/C
InChI
InChI=1S/C46H62N4O12/c1-23-12-11-13-24(2)45(59)48-36-31(22-47-50-19-17-49(18-20-50)30-14-9-10-15-30)40(56)33-34(41(36)57)39(55)28(6)43-35(33)44(58)46(8,62-43)60-21-16-32(52)25(3)42(61-29(7)51)27(5)38(54)26(4)37(23)53/h11-13,16,21-23,25-27,30,32,37-38,42,52-57H,9-10,14-15,17-20H2,1-8H3,(H,48,59)/b12-11+,21-16+,24-13-,47-22+/t23-,25+,26+,27+,32-,37-,38+,42+,46-/m0/s1
InChIKey
WJDZXRADOPMKLM-RIUKQFFNSA-N
Compound name
[(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-cyclopentylpiperazin-1-yl)iminomethyl]-2,11,15,17,27,29-hexahydroxy-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

862.4364 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.443676 286.7
[M+Na]+ 885.425618 292.4
[M-H]- 861.429124 281.0
[M+NH4]+ 880.470223 286.8
[M+K]+ 901.399558 281.3
[M+H-H2O]+ 845.433660 270.6
[M+HCOO]- 907.434601 287.5
[M+CH3COO]- 921.450251 289.7
[M+Na-2H]- 883.411066 285.4
[M]+ 862.43585142 297.0
[M]- 862.43694858 297.0
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.