CID 140495185

Rifabutin ep impurity d

Structural Information

Molecular Formula
C37H47N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=N)C3=C(C2=O)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)N)/C
InChI
InChI=1S/C37H47N3O11/c1-15-11-10-12-16(2)36(47)40-28-27(39)26(38)23-24(32(28)45)31(44)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)41)19(5)30(43)18(4)29(15)42/h10-15,17-19,22,29-30,33,38,42-44H,39H2,1-9H3,(H,40,47)/b11-10+,14-13+,16-12-,38-26?/t15-,17+,18+,19+,22-,29-,30+,33+,37-/m0/s1
InChIKey
QIHXROBNYFPZNR-RAOJWDBNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-amino-2,15,17-trihydroxy-27-imino-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

90
Patents

709.32104 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.328316 262.7
[M+Na]+ 732.310258 268.0
[M-H]- 708.313764 258.4
[M+NH4]+ 727.354863 263.4
[M+K]+ 748.284198 256.4
[M+H-H2O]+ 692.318300 248.7
[M+HCOO]- 754.319241 264.7
[M+CH3COO]- 768.334891 267.6
[M+Na-2H]- 730.295706 268.8
[M]+ 709.32049142 275.0
[M]- 709.32158858 275.0
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

patents stripe