CID 135554529

3-formylrifamycin sv o-(6-phenoxyhexyl)oxime

Structural Information

Molecular Formula
C50H64N2O14
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/OCCCCCCOC5=CC=CC=C5)\C
InChI
InChI=1S/C50H64N2O14/c1-27-18-17-19-28(2)49(60)52-40-35(26-51-64-24-16-11-10-15-23-62-34-20-13-12-14-21-34)44(57)37-38(45(40)58)43(56)32(6)47-39(37)48(59)50(8,66-47)63-25-22-36(61-9)29(3)46(65-33(7)53)31(5)42(55)30(4)41(27)54/h12-14,17-22,25-27,29-31,36,41-42,46,54-58H,10-11,15-16,23-24H2,1-9H3,(H,52,60)/b18-17+,25-22+,28-19+,51-26+
InChIKey
PDZVXTXKZAMECM-WGWNJRDGSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-6-phenoxyhexoxyiminomethyl]-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

916.4357 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.44298 296.0
[M+Na]+ 939.42492 301.8
[M+NH4]+ 934.46952 298.9
[M+K]+ 955.39886 305.4
[M-H]- 915.42842 296.4
[M+Na-2H]- 937.41037 302.6
[M]+ 916.43515 297.9
[M]- 916.43625 297.9
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.