CID 135438051

Rifampicin af 013

Structural Information

Molecular Formula
C46H64N2O13
SMILES
CCCCCCCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C46H64N2O13/c1-11-12-13-14-15-16-21-59-47-23-31-36-41(54)34-33(40(31)53)35-43(29(7)39(34)52)61-46(9,44(35)55)58-22-20-32(57-10)26(4)42(60-30(8)49)28(6)38(51)27(5)37(50)24(2)18-17-19-25(3)45(56)48-36/h17-20,22-24,26-28,32,37-38,42,50-54H,11-16,21H2,1-10H3,(H,48,56)/b18-17+,22-20+,25-19-,47-23+/t24-,26+,27+,28+,32-,37-,38+,42+,46-/m0/s1
InChIKey
DTEDDHSJILGOKQ-POAHWZAMSA-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)-octoxyiminomethyl]-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

11
References

0
Patents

852.44086 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 853.44814 281.8
[M+Na]+ 875.43008 287.8
[M-H]- 851.43358 278.0
[M+NH4]+ 870.47468 282.5
[M+K]+ 891.40402 273.8
[M+H-H2O]+ 835.43812 267.7
[M+HCOO]- 897.43906 283.5
[M+CH3COO]- 911.45471 285.9
[M+Na-2H]- 873.41553 286.9
[M]+ 852.44031 293.2
[M]- 852.44141 293.2
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

No patent data available for this compound.