CID 135554499

3-formylrifamycin sv o-cyclohexyloxime

Structural Information

Molecular Formula
C44H58N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OC5CCCCC5)\C
InChI
InChI=1S/C44H58N2O13/c1-21-14-13-15-22(2)43(54)46-34-29(20-45-59-28-16-11-10-12-17-28)38(51)31-32(39(34)52)37(50)26(6)41-33(31)42(53)44(8,58-41)56-19-18-30(55-9)23(3)40(57-27(7)47)25(5)36(49)24(4)35(21)48/h13-15,18-21,23-25,28,30,35-36,40,48-52H,10-12,16-17H2,1-9H3,(H,46,54)/b14-13+,19-18+,22-15+,45-20+
InChIKey
HIYUAJFRAVYATG-RVDLQWPASA-N
Compound name
[(9E,19E,21E)-26-[(E)-cyclohexyloxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-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

822.39386 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.40114 281.6
[M+Na]+ 845.38308 286.9
[M+NH4]+ 840.42768 284.1
[M+K]+ 861.35702 291.5
[M-H]- 821.38658 281.2
[M+Na-2H]- 843.36853 288.0
[M]+ 822.39331 282.9
[M]- 822.39441 282.9
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.