CID 135483862

3-formylrifamycin sv o-nonyloxime

Structural Information

Molecular Formula
C47H66N2O13
SMILES
CCCCCCCCCO/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/C47H66N2O13/c1-11-12-13-14-15-16-17-22-60-48-24-32-37-42(55)35-34(41(32)54)36-44(30(7)40(35)53)62-47(9,45(36)56)59-23-21-33(58-10)27(4)43(61-31(8)50)29(6)39(52)28(5)38(51)25(2)19-18-20-26(3)46(57)49-37/h18-21,23-25,27-29,33,38-39,43,51-55H,11-17,22H2,1-10H3,(H,49,57)/b19-18+,23-21+,26-20-,48-24+/t25-,27+,28+,29+,33-,38-,39+,43+,47-/m0/s1
InChIKey
DGJMWHACYIAWNC-BHWUAOECSA-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)-nonoxyiminomethyl]-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
2
Annotation Hits

1
References

5
Patents

866.4565 Da
Monoisotopic Mass

8.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.46378 283.9
[M+Na]+ 889.44572 289.8
[M-H]- 865.44922 280.0
[M+NH4]+ 884.49032 284.5
[M+K]+ 905.41966 275.7
[M+H-H2O]+ 849.45376 269.7
[M+HCOO]- 911.45470 285.5
[M+CH3COO]- 925.47035 287.8
[M+Na-2H]- 887.43117 289.0
[M]+ 866.45595 295.2
[M]- 866.45705 295.2
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

patents stripe