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 282.1
[M+Na]+ 845.38308 287.6
[M-H]- 821.38658 277.9
[M+NH4]+ 840.42768 282.6
[M+K]+ 861.35702 274.8
[M+H-H2O]+ 805.39112 267.1
[M+HCOO]- 867.39206 283.6
[M+CH3COO]- 881.40771 286.0
[M+Na-2H]- 843.36853 286.6
[M]+ 822.39331 293.3
[M]- 822.39441 293.3
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.